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Faldaprevir

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Category HCV Protease
CAS 801283-95-4
Description Faldaprevir, also called as BI 201335, is a potent, once-daily (QD), hepatitis C virus (HCV) NS3/4A protease inhibitor with the potential to treat HCV infection. Faldaprevir (BI 201335) is undergoing testing in a Phase II clinical study in Hepatitis C released by Trek Therapeutics.
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Product Information

Synonyms Faldaprevir; BI-201335; BI 201335; BI201335; (1S,2R)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid; BI 201335; BI-201335; BI201335; faldaprevir; N-((cyclopentyloxy)carbonyl)-3-methylvalyl-4-((8-bromo-7-methoxy-2-(2-((2-methylpropanoyl)amino)-1,3-thiazol-4-yl)quinolin-4-yl)oxy)-N-(1-carboxy-2-ethenylcyclopropyl)prolinamide
IUPAC Name (1R,2S)-1-[[(2S,4R)-4-[8-bromo-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Molecular Weight 869.84
Molecular Formula C40H49BrN6O9S
Canonical SMILES CC(C)C(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Br)OC)C(=C2)OC4CC(N(C4)C(=O)C(C(C)(C)C)NC(=O)OC5CCCC5)C(=O)NC6(CC6C=C)C(=O)O
InChI 1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23+,27-,32+,40-/m0/s1
InChIKey LLGDPTDZOVKFDU-VJEAGZTFSA-N
Purity ≥98% (HPLC)
Density 1.46±0.1 g/cm3
Solubility Soluble in DMSO
Appearance Solid powder
Shelf Life 2 years
Storage Store in a cool and dry place and at 0 - 4°C for short term (days to weeks) or -42°C for long term (months to years).
Complexity 1530
Exact Mass 868.24651
Index Of Refraction 1.689
Target HCV Protease
XLogP3-AA 6.4

Description of First Aid Measures

Eye contact

Remove any contact lenses, locate eye-wash station, and flush eyes immediately with large amounts of water. Separate eyelids with fingers to ensure adequate flushing. Promptly call a physician.

Skin contact

Rinse skin thoroughly with large amounts of water. Remove contaminated clothing and shoes and call a physician.

Inhalation

Immediately relocate self or casualty to fresh air. If breathing is difficult, give cardiopulmonary resuscitation (CPR). Avoid mouth-to-mouth resuscitation.

Ingestion

Wash out mouth with water; Do NOT induce vomiting; call a physician.

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