Ciluprevir

Category	HCV Protease
CAS	300832-84-2
Description	Ciluprevir is used experimentally in the treatment of hepatitis C. It is manufactured by Boehringer Ingelheim Pharma GmbH & Co. kg and developed under the research code of BILN-2061. It is targeted against NS2-3 protease.

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Synonyms	BILN 2061; BILN-2061; BILN2061; BILN-2061ZW; BILN2061ZW; BILN 2061ZW; Ciluprevir
IUPAC Name	(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
Molecular Weight	774.93
Molecular Formula	C40H50N6O8S
Canonical SMILES	CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)OC4CC5C(=O)NC6(CC6C=CCCCCCC(C(=O)N5C4)NC(=O)OC7CCCC7)C(=O)O
InChI	InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40-/m1/s1
InChIKey	PJZPDFUUXKKDNB-KNINVFKUSA-N
Purity	>98%
Density	1.4±0.0 g/cm3
Solubility	In vitro: 10 mM in DMSO
Appearance	Solid powder
Storage	4°C, sealed storage, away from moisture * In solvent : -80°C, 6 months -20°C, 1 month (sealed storage, away from moisture)
Complexity	1420
Exact Mass	774.34108375
Index Of Refraction	1.652
Target	HCV; HCV Protease
XLogP3-AA	6.4