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• Benzoic acid, 4-nitro-3-[(1-oxooctyl)oxy]-
IUPAC Name: 4-nitro-3-octanoyloxybenzoic acid | CAS Registry Number: 55894-52-5
Synonyms: SureCN7827434, CTK1E2300

Molecular Formula: C15H19NO6Molecular Weight: 309.314460 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 6

InChIKey: VDCATWRTRISVBZ-UHFFFAOYSA-N

• Benzoic acid,4-[(1E)-2-[7-(heptyloxy)-3,4-dihydro-4,4-dimethyl-1,1-dioxido-2H-1-benzothiopyran-6-yl]-1-propen-1-yl]-
IUPAC Name: 4-[(E)-2-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid | CAS Registry Number: 144092-31-9
Synonyms: Ro 41-5253, R0-415253, 4-[(E)-2-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid, LG-629, LG629, Ro-41-5253, AC1NSM1L, SureCN4183654, Ro415253, (E)-6-[1-(4-Carboxyphenyl)propen-2-yl]-3,4-dihydro -4,4-dimethyl-7-heptyloxy-2H-benzothiophene-2,2-dioxide, Benzoic acid, 4-(2-(7-(heptyloxy)-3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)-1-propenyl)-, S,S-dioxide, (E)-

Molecular Formula: C28H36O5SMolecular Weight: 484.647440 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 5

InChIKey: JEIWQRITHXYGIF-LVZFUZTISA-N

• Benztropine Mesylate
IUPAC Name: (1R,5R)-3-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid | CAS Registry Number: 132-17-2
Synonyms: Cogentin, Benztropine mesilate, N-methylbenztropine, Cogentin (TN), benzatropine mesylate, Benzotropine mesylate, BENZTROPINE MESYLATE, Cobrentin methanesulfonate, Benztropine methanesulfonate, Benzatropine methanesulfonate, Benztropine mesilate (JAN), Benztropine mesylate (USP), Benztropine mesylate [USP], Benzotropine methanesulfonate, 3-Diphenylmethoxytropane mesylate, C21H25NO, MK 02, EINECS 205-048-8, NSC 169913, DRG-0198

Molecular Formula: C22H29NO4SMolecular Weight: 403.534960 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 5

InChIKey: CPFJLLXFNPCTDW-STYNFMPRSA-N

• Bestatin Hydrochloride
IUPAC Name: (2R,4S,5R)-2,5-diamino-4-hydroxy-2-(2-methylpropyl)-3-oxo-6-phenylhexanoic acid hydrochloride | CAS Registry Number: 65391-42-6
Synonyms: L-Leucine, A-(3-amino-2-hydroxy-1-oxo-4-phenylbutyl)-, monohydrochloride, (S-(R*,S*))-

Molecular Formula: C16H25ClN2O4Molecular Weight: 344.833700 [g/mol]
H-Bond Donor: 5H-Bond Acceptor: 6

InChIKey: JQOATSUOLWQWKR-KHUBKBNHSA-N

• Betulinic Acid
IUPAC Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid | CAS Registry Number: 472-15-1
Synonyms: betulinic acid, Mairin, Betulic acid, Prestwick_95, Betulinic Acid, 24, Prestwick0_000417, Prestwick1_000417, Prestwick2_000417, Prestwick3_000417, CCRIS 6748, BSPBio_000374, BSPBio_001587, MLS000728510, SPBio_002313, NSC677578, 855057_ALDRICH, BPBio1_000412, EINECS 207-448-8, AIDS005859, NSC 113090

Molecular Formula: C30H48O3Molecular Weight: 456.700320 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 3

InChIKey: QGJZLNKBHJESQX-FZFNOLFKSA-N

• Bexarotene
IUPAC Name: 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid | CAS Registry Number: 153559-49-0
Synonyms: Targretin, Targretyn, Targrexin, Bexarotene [USAN], LG69 compound, Targretin (TN), 3-methyl-TTNEB, Elan brand of bexarotene, Bexarotene (USAN/INN), Ligand brand of bexarotene, LGD 1069, CHEBI:50859, HSDB 7453, LGD1069, C24H28O2, CID82146, LG 1069, LGD-1069, LG1069, LG100069

Molecular Formula: C24H28O2Molecular Weight: 348.477920 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 2

InChIKey: NAVMQTYZDKMPEU-UHFFFAOYSA-N

• Bisindolylmaleimide I
IUPAC Name: 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione | CAS Registry Number: 133052-90-1
Synonyms: bisindolylmaleimide i, 1zrz, bisindoylmaleimide I, nchembio.154-comp5, BIS-1 cpd, Tocris-0741, 1uu8, BiomolKI_000031, RBT205 INHIBITOR, BiomolKI2_000039, Go 6850, Gö 6850, GF 109203X, BIM-1, BSPBio_001160, KBioGR_000500, KBioSS_000500, GF109203X, BIMI0417, Go-6850

Molecular Formula: C25H24N4O2Molecular Weight: 412.483660 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 3

InChIKey: QMGUOJYZJKLOLH-UHFFFAOYSA-N

• Bisphenol A Diglycidyl Ether Resin
IUPAC Name: 2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane | CAS Registry Number: 1675-54-3
Synonyms: Epoxide A, Bpdge, Epophen EL 5, Dian diglycidyl ether, Diglycidyl bisphenol A, Oligomer 340, epi-Rez 510, BISPHENOL A DIGLYCIDYL ETHER, Dian-bis-glycidylether, BADGE, DGEBA, DGEBPA, Araldite GY 250, Diomethane diglycidyl ether, Epi-Rez 508, Diglycidyl bisphenol A ether, Epotuf 37-140, Spectrum5_001987, Diglycidyl ether of bisphenol A, 2,2-Bis(4-glycidyloxyphenyl)propane

Molecular Formula: C21H24O4Molecular Weight: 340.412860 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 4

InChIKey: LCFVJGUPQDGYKZ-UHFFFAOYSA-N

• Bithionol
IUPAC Name: 2,4-dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfanylphenol | CAS Registry Number: 97-18-7
Synonyms: bithionol, Bithin, Bithionolate, Lorothidol, Actamer, Lorothiodol, Bisoxyphen, Neopellis, Bidiphen, Bitionol, Nobacter, Bithionol sulfide, Bitin, Bithionolum, Bithional, Vancide BL, TKhsd, Prevenol, Caswell No. 852, Usaf B-22

Molecular Formula: C12H6Cl4O2SMolecular Weight: 356.051840 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 2

InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N

• BIX 01294,2-(HEXAHYDRO-4-METHYL-1H-1,4-DIAZEPIN-1-YL)-6,7-DIMETHOXY-N-[1-BENZYL-PIPERIDIN-4-YL]-4-QUINAZOLINAMINE HYDRATE 3HCL
IUPAC Name: N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine;hydrate;trihydrochloride | CAS Registry Number: 935693-62-2
Synonyms: CCG-208677, RL05875, 2-(HEXAHYDRO-4-METHYL-1H-1,4-DIAZEPIN-1-YL)-6,7-DIMETHOXY-N-[1-(PHENYLMETHYL)-4-PIPERIDINYL]-4-QUINAZOLINAMINE HYDRATE TRIHYDROCHLORIDE

Molecular Formula: C28H43Cl3N6O3Molecular Weight: 618.038420 [g/mol]
H-Bond Donor: 5H-Bond Acceptor: 9

InChIKey: BZOWJAYUMMHCDW-UHFFFAOYSA-N

• Bleomycin Sulfate
IUPAC Name: 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium | CAS Registry Number: 9041-93-4
Synonyms: bleomycin, Bleomycins, Bleomicin, Bleocin, bleomycin a2, bleomycin B2, Bleomycin A(2), Bleomycin B(2), Bleomycine [INN-French], Bleomycinum [INN-Latin], Bleomicina [INN-Spanish], CCRIS 2754, HSDB 3208, NSC 125066, C55H85N17O21S3, LMPK03000007, LS-524, NDC 0015-3010, 11056-06-7, 1400-95-9

Molecular Formula: C55H84N17O21S3+Molecular Weight: 1415.551760 [g/mol]
H-Bond Donor: 20H-Bond Acceptor: 30

InChIKey: OYVAGSVQBOHSSS-WXFSZRTFSA-O

• BML-210
IUPAC Name: N'-(2-aminophenyl)-N-phenyloctanediamide | CAS Registry Number: 537034-17-6
Synonyms: CHEBI:61077, N-(2-aminophenyl)-N'-phenyl-octanediamide, Probes2_000493, SureCN675185, CHEMBL324053, CTK8F0071, CHEBI:284679, MolPort-009-018-935, CAY10433, ZINC13587769, CCG-208695, SMP2_000157, N-(2-aminophenyl)-N'-phenyoctanediamide, KB-48108, N1-(2-aminophenyl)-N8-phenyl-octanediamide, (3e)-N~8~-(2-Aminophenyl)-N~1~-Phenyloct-3-Enediamide, BXL

Molecular Formula: C20H25N3O2Molecular Weight: 339.431400 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 3

InChIKey: RFLHBLWLFUFFDZ-UHFFFAOYSA-N

• BML-259
IUPAC Name: 2-phenyl-N-(5-propan-2-yl-1,3-thiazol-2-yl)acetamide | CAS Registry Number: 267654-00-2
Synonyms: Benzeneacetamide, N-[5-(1-methylethyl)-2-thiazolyl]-, BiomolKI_000077, BiomolKI2_000081, AGN-PC-015JKB, CHEMBL426972, CTK0I5940, CHEBI:411570, MolPort-009-019-305, CAY10554, ZINC13827492, CCG-100681, NCGC00163393-01, BRD-K71799778-001-02-2

Molecular Formula: C14H16N2OSMolecular Weight: 260.354640 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 3

InChIKey: IGRZXNLKVUEFDM-UHFFFAOYSA-N

• BONGKREKIC ACID
IUPAC Name: (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid | CAS Registry Number: 11076-19-0
Synonyms: Flavotoxin A, Bongkrekate, Bonqkrekic acid, Bongkrekic acid solution, B6179_SIGMA, MolPort-003-940-491, C28H38O7, CID6433556, LS-63367, 3-Carboxymethyl-17-methoxy-6,18,21-trimethyldocosa-2,4,8,12,14,18,20-heptaenedioic acid, 2,4,8,10,14,18,20-Docosaheptaenedioic acid, 20-(carboxymethyl)-6-methoxy-2,5,17-trimethyl-, (R-(R*,S*(E,Z,Z,E,E,Z,E)))-, 11002-93-0, 12715-13-8, 2,4,8,10,14,18,20-Docosaheptaenedioic acid, 20-(carboxymethyl)-6-methoxy-2,5,17-trimethyl-, (R-(R*,S*-(E,Z,Z,E,E,Z,E)))-, 2,4,8,10,14,18,20-Docosaheptaenedioic acid, 20-(carboxymethyl)-6-methoxy-2,5,17-trimethyl-,(R-(R*,S*(E,Z,Z,E,E,Z,E)))-, 32839-39-7, 94188-24-6

Molecular Formula: C28H38O7Molecular Weight: 486.597120 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 7

InChIKey: SHCXABJSXUACKU-WUTQZGRKSA-N

• BORRELIDIN
IUPAC Name: (1R,2R)-2-[(2R,4E,6Z,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid | CAS Registry Number: 7184-60-3
Synonyms: Borrelidin, C15687

Molecular Formula: C28H43NO6Molecular Weight: 489.644120 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 7

InChIKey: OJCKRNPLOZHAOU-JTHVHBRGSA-N

• Brefeldin A
IUPAC Name: (1R,2S,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one | CAS Registry Number: 20350-15-6
Synonyms: Ascotoxin, brefeldin A, Decumbin, Cyanein, Lunatin, Nectrolide, Synergisidin, Cyanaein, (+)-Brefeldin A, Pfizer B 174987, NSC56310, NSC89671, PFIZER B174987, NSC107456, NSC244390, AIDS003358, Antibiotic from Penicillium cyaneum, AIDS-003358, CID5351204, B 174987

Molecular Formula: C16H24O4Molecular Weight: 280.359360 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: KQNZDYYTLMIZCT-PNFJWZTBSA-N

• BRL 50481; N,N,2-TRIMETHYL-5-NITRO-BENZENESULFONAMIDE
IUPAC Name: N,N,2-trimethyl-5-nitrobenzenesulfonamide | CAS Registry Number: 433695-36-4
Synonyms: BRL-50481, BRL 50481, N,N,2-trimethyl-5-nitrobenzenesulfonamide, 5-Nitro-2,N,N-trimethylbenzenesulfonamide, Benzenesulfonamide, N,N,2-trimethyl-5-nitro-, F1084-0159, ZINC04844756, AC1MFLLI, SureCN4073001, B0936_SIGMA, UNII-03G869PR3P, CHEMBL484928, CTK1D2710, CHEBI:620481, MolPort-000-628-169, HMS3260P09, HMS3268D16, STL377005, AKOS001298159, AG-F-53555

Molecular Formula: C9H12N2O4SMolecular Weight: 244.267580 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 5

InChIKey: IFIUFCJFLGCQPH-UHFFFAOYSA-N

• Bromocriptine Mesylate
Synonyms: Parlodel, Bromergon, Pravidel, Bagren, Bromocriptine mesilate, Bromocryptine mesylate, BROMOCRIPTINE MESYLATE, Parlodel (TN), Prestwick_771, Bromocriptine methanesulfonate, Bromocryptine methanesulfonate, Bromocriptine mesylate [USAN], 2-Bromoergocryptine Mesylate, 2-Bromo-alpha-ergocryptine mesylate, Bromocriptine mesylate (USP), Bromocriptine mesilate (JP15), CHEBI:3182, EINECS 244-881-1, C32H40BrN5O5.CH4O3S, CB 154 methanesulfonate (salt)

Molecular Formula: C33H44BrN5O8SMolecular Weight: 750.700160 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 10

InChIKey: NOJMTMIRQRDZMT-GSPXQYRGSA-N

• BZ-VAL-GLY-ARG-AMC.TFA SALT
IUPAC Name: N-[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide;2,2,2-trifluoroacetic acid | CAS Registry Number: 87779-49-5
Synonyms: Bz-Val-Gly-Arg-AMC

Molecular Formula: C32H38F3N7O8Molecular Weight: 705.692 [g/mol]
H-Bond Donor: 7H-Bond Acceptor: 12

InChIKey: RRRSDFYIYCUYNC-QHTHEMFPSA-N

• C2 DIHYDROCERAMIDE
IUPAC Name: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]acetamide | CAS Registry Number: 13031-64-6
Synonyms: C2 Dihydroceramide, N-acetyldihydrosphingosine, D-erythro-N-Acetylsphinganine, CHEBI:64913, N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]acetamide, D-erythro-Sphingosine, Dihydro-, N-Acetyl-, C2-dihydroceramide, N-acetylsphinganine, C2 Sphinganine, Dihydroceramide C2, dihydro-C2-ceramide, C2 dihydrosphingosine, dS-N-Acetylsphinganine, N-02:0 Sphinganine, N-(acetoyl)-sphinganine, UNII-ZZK8X1CR0R, N-Acetyl dihydrosphingosine, CBiol_002032, BSPBio_001567, KBioGR_000287

Molecular Formula: C20H41NO3Molecular Weight: 343.544440 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 3

InChIKey: CRJGESKKUOMBCT-VQTJNVASSA-N

• CAERULOMYCIN A
IUPAC Name: (2E)-4-methoxy-2-(nitrosomethylidene)-6-pyridin-2-yl-1H-pyridine | CAS Registry Number: 21802-37-9
Synonyms: Cerulomycin, Caerulomycin, CID5488844, (2,2'-Bipyridine)-6-carboxaldehyde, 4-methoxy-, oxime, (E)-

Molecular Formula: C12H11N3O2Molecular Weight: 229.234640 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 5

InChIKey: IPIFYDJKEIWQCW-CMDGGOBGSA-N

• Caffeic Acid Phenylethyl Ester
IUPAC Name: 2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | CAS Registry Number: 104594-70-9
Synonyms: Phenethyl caffeate, Capeee, Caffeic acid phenethyl ester, CAPE, CAPE compound, Phenylethyl caffeate, Lopac0_000269, BSPBio_001560, BSPBio_003586, MLS000859889, C8221_SIGMA, SPECTRUM1502209, AIDS028600, AIDS-028600, ZINC00001083, Caffeic Acid Phenethyl Ester, Synthetic, IDI1_034030, QTL1_000016, NCGC00093727-01, NCGC00093727-02

Molecular Formula: C17H16O4Molecular Weight: 284.306540 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: SWUARLUWKZWEBQ-VQHVLOKHSA-N

• Camptothecin
Synonyms: camptothecin, Camptothecine, d-Camptothecin, (S)-Camptothecin, (+)-Camptothecin, (+)-Camptothecine, 20(S)-Camptothecine, 20(S)-Camptothecin, Camptothecine (8CI), Prestwick_102, (S)-(+)-Camptothecin, Camptothecine (S,+), Spectrum_000299, Tocris-1100, (S)-()-Camptothecin, SpecPlus_000712, Prestwick0_000200, Prestwick1_000200, Prestwick2_000200, Prestwick3_000200

Molecular Formula: C20H16N2O4Molecular Weight: 348.352040 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 5

InChIKey: VSJKWCGYPAHWDS-FQEVSTJZSA-N

• Cantharidine
Synonyms: cantharidin, Cantharone, Kantaridin, Cantharides, Cantharides camphor, Blister beetles, Spanish fly, CANTHARIDINE, Kantharidin [German], Caswell No. 157, Cantharis vesicatoria, Ambap5104, Prestwick3_000885, CCRIS 635, NCIMech_000301, BSPBio_000670, HSDB 2181, NSC61805, BPBio1_000738, EINECS 200-263-3

Molecular Formula: C10H12O4Molecular Weight: 196.199880 [g/mol]
H-Bond Donor: 0H-Bond Acceptor: 4

InChIKey: DHZBEENLJMYSHQ-XCVPVQRUSA-N

• Capsaicin
IUPAC Name: (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide | CAS Registry Number: 404-86-4
Synonyms: Zostrix, Styptysat, Axsain, neurotoxic, CAPSAICINE, Capsidol, Capzasin, Transacin, Qutenza, Capsin, Gelcen, Katrum, Zacin, trans-Capsaicin, Capsaicin Patch, (E)-Capsaicin, Capsicum Farmaya, Zostrix HP, Capsaicin [USAN], Farmaya, Capsicum

Molecular Formula: C18H27NO3Molecular Weight: 305.411880 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 3

InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N

• Captopril
IUPAC Name: (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid | CAS Registry Number: 62571-86-2
Synonyms: captopril, Captopryl, Capoten, L-Captopril, Cesplon, Acepress, Alopresin, Capozide, Captolane, Captoril, Garranil, Hypertil, Tenosbon, Tensoprel, Acediur, Aceplus, Acepril, Dilabar, Lopril, Isopresol

Molecular Formula: C9H15NO3SMolecular Weight: 217.285300 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 3

InChIKey: FAKRSMQSSFJEIM-RQJHMYQMSA-N

• Cardamonin
IUPAC Name: (E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one | CAS Registry Number: 19309-14-9
Synonyms: MLS000876992, MEGxp0_000534, ACon1_000221, CHEBI:449910, AIDS345183, AIDS-345183, CID641785, LMPK12120245, ZINC04716487, 2'4'-Dihydroxy-6'-methoxy-chalcone, NCGC00180767-01, SMR000440601, 2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl-, (2E)-, BRD-K61559475-001-01-0, 1-(2\',4\'-Dihydroxy-6\'-methoxy-phenyl)-3-phenyl-propenone, (2E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one, (E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one, (E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one, InChI=1/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7

Molecular Formula: C16H14O4Molecular Weight: 270.279960 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: NYSZJNUIVUBQMM-BQYQJAHWSA-N

• Carfilzomib
IUPAC Name: (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide | CAS Registry Number: 868540-17-4
Synonyms: Carfilzomib (INN/USAN), CHEBI:620664, PR-171, CID11556711, CID 11556711, D08880

Molecular Formula: C40H57N5O7Molecular Weight: 719.909880 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 8

InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N

• Carnosic Acid
IUPAC Name: (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid | CAS Registry Number: 3650-09-7
Synonyms: Carnosic acid, Salvin, RoseOx, UPCMLD-DP056, UPCMLD-DP056:001, NSC694080, C20H28O4, CID65126, SMP2_000204, NCGC00161623-01, NCI60_033653, LS-174601, 4a(2H)-Phenanthrenecarboxylic acid, 1,3,4,9,10,10a-hexahydro-5,6-dihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR-trans)-, Podocarpa-8,11,13-trien-17-oic acid, 11,12-dihydroxy-13-isopropyl-

Molecular Formula: C20H28O4Molecular Weight: 332.433920 [g/mol]
H-Bond Donor: 3H-Bond Acceptor: 4

InChIKey: QRYRORQUOLYVBU-VBKZILBWSA-N

• Castanospermine
IUPAC Name: (1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol | CAS Registry Number: 79831-76-8
Synonyms: castanospermine, Castinospermine, Indolizine der., 2cbu, 6-Epicastanospermine, 1-epicastanospermine, CAST, nchembio.81-comp13, 6,7-Diepicastanospermine, Ambap1847, MolMap_000013, UPCMLD-DP122, BSPBio_001552, KBioGR_000272, KBioSS_000272, MLS000028641, C3784_SIGMA, 532673_ALDRICH, C8H15NO4, UPCMLD-DP122:001

Molecular Formula: C8H15NO4Molecular Weight: 189.209000 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 5

InChIKey: JDVVGAQPNNXQDW-TVNFTVLESA-N

• CB-839
IUPAC Name: N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide | CAS Registry Number: 1439399-58-2
Synonyms: SCHEMBL14987180, US8604016, 886, S7655,1439399-58-2

Molecular Formula: C26H24F3N7O3SMolecular Weight: 571.574070 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 12

InChIKey: PRAAPINBUWJLGA-UHFFFAOYSA-N

• Celastrol
IUPAC Name: (2R,4aS,6aS,6aR,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid | CAS Registry Number: 34157-83-0
Synonyms: celastrol, Tripterine, Tripterin, Spectrum_000335, Spectrum2_000150, Spectrum3_000233, Spectrum4_001966, Spectrum5_000805, BSPBio_001905, Celastrol, Celastrus scandens, KBioGR_002436, KBioSS_000815, SPECTRUM201664, DivK1c_000718, SPBio_000260, NSC70931, KBio1_000718, KBio2_000815, KBio2_003383, KBio2_005951

Molecular Formula: C29H38O4Molecular Weight: 450.609620 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: KQJSQWZMSAGSHN-JJWQIEBTSA-N

• Celecoxib
IUPAC Name: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide | CAS Registry Number: 169590-42-5
Synonyms: celecoxib, Celebrex, Celebra, Celocoxib, Celecox, Onsenal, Solexa, Celebrex (TN), Celecoxib [USAN], Spectrum_000432, 1oq5, Mack brand of celecoxib, Pfizer brand of celecoxib, Searle brand of celecoxib, Spectrum2_001576, Spectrum3_001996, Spectrum4_000182, Spectrum5_001324, Heumann brand of celecoxib, YM177

Molecular Formula: C17H14F3N3O2SMolecular Weight: 381.372170 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 8

InChIKey: RZEKVGVHFLEQIL-UHFFFAOYSA-N

• Cereulide (9CI) (CAS: 157232-64-9)
• Cerulenin
IUPAC Name: (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide | CAS Registry Number: 17397-89-6
Synonyms: cerulenin, Helicocerin, BSPBio_001276, C12H17NO3, EINECS 241-424-8, CHEBI:171741, AIDS000236, Cerulenin, Cephalosporium caerulens, NSC 116069, AIDS-000236, 2,3-Epoxy-4-oxo-7,10-dodecadienamide, NSC116069, CID5282054, IDI1_002233, 3-(1-Oxo-4,7-nonadienyl)oxiranecarboxamide, NCGC00163492-01, NCGC00163492-02, LS-63388, 2,3-Epoxy-4-oxo-7,10-dodecadienoylamide, 7,10-DODECADIENAMIDE, 2,3-EPOXY-4-OXO-

Molecular Formula: C12H17NO3Molecular Weight: 223.268280 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 3

InChIKey: GVEZIHKRYBHEFX-NQQPLRFYSA-N

• CHAETOCIN
Synonyms: Chaetocin, Chetocin, Chaetocin from Chaetomium minutum, C9492_SIGMA, MolPort-003-983-881, AIDS187899, AIDS-187899, BRN 5722505, CID161591, NSC745363, LS-52961, [10b,10'b(11H,11'H)-Bi-3,11a-epidithio-11aH-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole]-1,1',4,4'-tetrone, 2,2',3,3',5a,5'a,6,6'-octahydro-3,3'-bis(hydroxymethyl)-2,2'-dimethyl-, (3S,3'S,5aR,5'aR,10bR,10'bR,11aS,11'aS)-

Molecular Formula: C30H28N6O6S4Molecular Weight: 696.839920 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 8

InChIKey: PZPPOCZWRGNKIR-UHFFFAOYSA-N

• CHK2 INHIBITOR II
IUPAC Name: 2-[4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxamide | CAS Registry Number: 516480-79-8
Synonyms: Chk2 Inhibitor II, 2-(4-(4-chlorophenoxy)phenyl)-1H-benzimidazole-5-carboxamide, 2-arylbenzimidazole, 4a9r, Chk2 Inhibitor II hydrate, SureCN1723139, SureCN3922206, C3742_SIGMA, CHEMBL179583, CTK8E8283, BML-277, HMS3229E12, IN1500, NSC741899, CCG-206833, NSC-741899, NCGC00165768-01, NCGC00165768-02, 2-[4-(4-Chlorophenoxy)phenyl]-1h-Benzimidazole-6-Carboxamide, 2-(4-(4-Chlorophenoxy)phenyl)-1H-benzimidazole-5-carboxamide hydrate

Molecular Formula: C20H14ClN3O2Molecular Weight: 363.797060 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 3

InChIKey: UXGJAOIJSROTTN-UHFFFAOYSA-N

• Chloroquine Phosphate
IUPAC Name: 4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine; phosphoric acid | CAS Registry Number: 50-63-5
Synonyms: Chingaminum, Quingamine, Alermine, Avloclor, Bemaphate, Chingamin, Khingamin, Miniquine, Resochin, Resoquine, Sanoquin, Tanakene, Arechin, Delagil, Tanakan, Aralen, Aralen phosphate, Chloroquine diphosphate, Nivaquine B, H-Stadur

Molecular Formula: C18H32ClN3O8P2Molecular Weight: 515.862502 [g/mol]
H-Bond Donor: 7H-Bond Acceptor: 11

InChIKey: QKICWELGRMTQCR-UHFFFAOYSA-N

• Cholesterol-5alpha, 6alpha-epoxide
Synonyms: Epoxycholesterol, Cholesterol alpha-oxide, Cholesterol-alpha-epoxide, Cholesterol .alpha.-oxide, 5,6alpha epoxy-cholesterol, Cholesterol .alpha.-epoxide, Cholesterol-5alpha,6alpha-epoxide, CHEBI:49305, 5-alpha,6-alpha-Epoxycholestanol, MolPort-004-963-018, CPD-8895, NSC18176, 5.alpha.,6.alpha.-Epoxycholestanol, CID227037, LMST01010011, ZINC04683746, 5,6alpha-epoxy-5alpha-cholestan-3beta-ol, Cholesterol 5.alpha.,6.alpha.-epoxide, 5,6-alpha-Epoxy-5-alpha-cholestan-3-beta-ol, 5.alpha.,6.alpha.-Epoxycholestan-3.beta.-ol

Molecular Formula: C27H46O2Molecular Weight: 402.652940 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 2

InChIKey: PRYIJAGAEJZDBO-ZEQHCUNVSA-N

• CID-2011756,5-(3-chlorophenyl)-N-(4-(MorpholinoMethyl)phenyl)furan-2-carboxaMide
IUPAC Name: 5-(3-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]furan-2-carboxamide | CAS Registry Number: 638156-11-3
Synonyms: 5-(3-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]furan-2-carboxamide, MLS000557592, AC1LZYQ4, Oprea1_481390, cc-693, QCR-12, STOCK4S-47535, MolPort-002-612-036, HMS2426M13, STL289952, ZINC19683150, AKOS003197082, MCULE-4105113640, CID-2011756, SMR000148508, ST51028822, 5-(3-chlorophenyl)-N-(4-(morpholinomethyl)phenyl)furan-2-carboxamide, [5-(3-chlorophenyl)(2-furyl)]-N-[4-(morpholin-4-ylmethyl)phenyl]carboxamide, 5-(3-Chloro-phenyl)-furan-2-carboxylic acid (4-morpholin-4-ylmethyl-phenyl)-amide

Molecular Formula: C22H21ClN2O3Molecular Weight: 396.866740 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: XQJWTJLJEYIUDZ-UHFFFAOYSA-N

• Ciglitazone
IUPAC Name: 5-[[4-[(1-methylcyclohexyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione | CAS Registry Number: 74772-77-3
Synonyms: ciglitazone, Ciglitizone, Ciglitazonum [Latin], Ciglitazona [Spanish], Ambap5437, Ciglitazone [USAN:INN], Spectrum5_001949, Ciglitazone (USAN/INN), UPCMLD-DP145, CBiol_001858, BSPBio_001575, KBioGR_000295, KBioSS_000295, ADD 3878, ADD-3878, C3974_SIGMA, C18H23NO3S, UPCMLD-DP145:001, UPCMLD-DP145:002, BCBcMAP01_000122

Molecular Formula: C18H23NO3SMolecular Weight: 333.445120 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 3

InChIKey: YZFWTZACSRHJQD-UHFFFAOYSA-N

• Cilastatin Sodium
IUPAC Name: (Z)-7-[(2R)-2-amino-3-hydroxy-3-oxopropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid | CAS Registry Number: 81129-83-1
Synonyms: Cilastatin, Cilastatin acid, Cilastatine [French], Cilastatinum [Latin], Cilastatin (INN), Cilastatina [Spanish], Cilastatin [INN:BAN], Cilastatin Monosodium Salt, C16H26N2O5S, EINECS 279-875-8, MK-791, MK0791, CID6435415, MK 0791, NCGC00181346-01, LS-74560, TL8005438, C01675, D07698, 2-Heptenoic acid, 7-((2-amino-2-carboxyethyl)thio)-2-(((2,2-dimethylcyclopropyl)carbonyl)amino)-, (R-(R*,S*-(Z)))-

Molecular Formula: C16H26N2O5SMolecular Weight: 358.453040 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 6

InChIKey: DHSUYTOATWAVLW-WFVMDLQDSA-N

• Cilostazol
IUPAC Name: 6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one | CAS Registry Number: 73963-72-1
Synonyms: cilostazol, Pletal, Pletaal, Cilostazole, Pletal (TN), Cilostazolum [INN-Latin], Cilostazol [INN:JAN], Tocris-1692, Spectrum2_001118, Spectrum3_001170, Spectrum4_000772, Spectrum5_001762, Lopac-C-0737, OPC 21, Otsuka brand of cilostazol, Lopac0_000218, OPC-13013, BSPBio_002759, KBioGR_001184, Pharmacia brand of cilostazol

Molecular Formula: C20H27N5O2Molecular Weight: 369.460680 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 6

InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-N

• Cisplatin
IUPAC Name: azane; platinum(2+); dichloride | CAS Registry Number: 15663-27-1
Synonyms: cisplatin, Transplatin, cis-Platinum, Biocisplatinum, Platidiam, Platinol, trans-DDP, platino, Cisplatine, Platiblastin, Abiplatin, Briplatin, Cisplatyl, Neoplatin, Platosin, cis Platinum, cis-Platin, Peyrone's chloride, DDPt, cis-Platinum(II)

Molecular Formula: Cl2H6N2PtMolecular Weight: 300.045040 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: LXZZYRPGZAFOLE-UHFFFAOYSA-L

• CL 82198 HCL; N-[4-(4-MORPHOLINYL)BUTYL]-2-BENZOFURANCARBOXAMIDE HCL
IUPAC Name: N-(4-morpholin-4-ylbutyl)-1-benzofuran-2-carboxamide hydrochloride | CAS Registry Number: 307002-71-7
Synonyms: cl-82198, IN1376, NSC727677, CL 82198, CL-82198 CalBioChem Cat. No. 233105, EC-000.2393

Molecular Formula: C17H23ClN2O3Molecular Weight: 338.829120 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: PIOACXKZWXHBRB-UHFFFAOYSA-N

• Clozapine
IUPAC Name: 3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[c][1,5]benzodiazepine | CAS Registry Number: 5786-21-0
Synonyms: clozapine, Clozapin, Leponex, Fazaclo, Clorazil, Iprox, CLOZARIL, Asaleptin, Lepotex, Clozaril (TN), Prestwick_693, Ambap805, Clozapinum [INN-Latin], Clozapina [INN-Spanish], Spectrum_000139, Tocris-0444, Prestwick0_000350, Prestwick1_000350, Spectrum2_000919, Spectrum3_001828

Molecular Formula: C18H19ClN4Molecular Weight: 326.823260 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 4

InChIKey: ZUXABONWMNSFBN-UHFFFAOYSA-N

• CLOZAPINE N-OXIDE
IUPAC Name: 3-chloro-5-hydroxy-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepine | CAS Registry Number: 34233-69-7
Synonyms: Clozapine N-oxide, VUFB-12426, CID36727, LS-60882, 8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine N-oxide, 5H-DIBENZO(b,e)(1,4)DIAZEPINE, 8-CHLORO-11-(4-METHYL-1-PIPERAZINYL)-, N-OXIDE

Molecular Formula: C18H19ClN4OMolecular Weight: 342.822660 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 5

InChIKey: YWSTWDVPYHSYLN-UHFFFAOYSA-N

• Coelenterazine H
IUPAC Name: 2,8-dibenzyl-6-(4-hydroxyphenyl)-7H-imidazo[1,2-a]pyrazin-3-one | CAS Registry Number: 50909-86-9
Synonyms: Coelenterazine h, Renilla luciferin, Coelenterazine-h, Synthetic, 2-Deoxycoelenterazine, CLZ-h, 2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(7H)-one, 2-Benzyl-6-(p-hydroxyphenyl)-8-benzylimidazo[1,2-a]pyrazin-3-(7H)-one, Luciferin (Renilla), CLZN-h, RENILLA-LUCIFERIN, SureCN954434, C00982, AC1MC78Z, CHEBI:16531, CTK8F8754, AG-F-71635, QC-2007, FT-0624021, C-7003, 2,8-dibenzyl-6-(4-hydroxyphenyl)-7H-imidazo[1,2-a]pyrazin-3-one

Molecular Formula: C26H21N3O2Molecular Weight: 407.463840 [g/mol]
H-Bond Donor: 2H-Bond Acceptor: 4

InChIKey: KAEGGIFPLJZUOZ-UHFFFAOYSA-N

• Colchicine
IUPAC Name: N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide | CAS Registry Number: 64-86-8
Synonyms: colchicine, Colchicina, Colchicin, Colsaloid, Condylon, Colchineos, Colchisol, Colcin, Colchicinum, spindle poison, ColBenemid, 7alphaH-Colchicine, Colstat, Col-Probenecid, Mixture Name, Colchicine [JAN], Proben-C, Colchicin [German], (S)-colchicine, Colchicine (TN)

Molecular Formula: C22H25NO6Molecular Weight: 399.437000 [g/mol]
H-Bond Donor: 1H-Bond Acceptor: 6

InChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-N

• Conduritol B Epoxide
IUPAC Name: (1R,2R,3S,4S,5R,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol | CAS Registry Number: 6090-95-5
Synonyms: Conduritol epoxide, conduritol b epoxide, Conduritol B-epoxide, Conduritol C epoxide, 1,2-Anhydro-myo-inositol, myo-Inositol, 1,2-anhydro-, C6H10O5, CHEBI:152643, CID119054, ZINC17995199, LS-176133, ((1R,2R,3S,4S,5R,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol, (1S,2R,3S,4S,5R,6R)-7-Oxa-bicyclo[4.1.0]heptane-2,3,4,5-tetraol

Molecular Formula: C6H10O5Molecular Weight: 162.140600 [g/mol]
H-Bond Donor: 4H-Bond Acceptor: 5

InChIKey: ZHMWOVGZCINIHW-FTYOSCRSSA-N


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