Vaniprevir

Category	HCV Protease
CAS	923590-37-8
Description	Vaniprevir is a non-covalent competitive inhibitor of the hepatitis C virus (HCV) NS3/4A protease. It is a macrocyclic hepatitis C virus NS3/4a protease inhibitor, and is active against both the genotype 1 and genotype 2 NS3/4a protease enzymes. It has good plasma exposure and excellent liver exposure in multiple species.

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Synonyms	MK7009; MK-7009; MK 7009; Vaniprevir
Molecular Weight	757.94
Molecular Formula	C38H55N5O9S
Canonical SMILES	CCC1CC1(C(=O)NS(=O)(=O)C2CC2)NC(=O)C3CC4CN3C(=O)C(NC(=O)OCC(CCCCC5=C6CN(CC6=CC=C5)C(=O)O4)(C)C)C(C)(C)C
InChI	InChI=1S/C38H55N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26+,29-,30+,38+/m0/s1
InChIKey	KUQWGLQLLVFLSM-CXMMALMNSA-N
Purity	>98%
Density	1.33g/cm3
Solubility	In vitro: 10 mM in DMSO
Appearance	White to off-white (Solid)
Storage	Powder: -20°C: 3 years 4°C: 2 years In solvent: -80°C: 6 months -20°C: 1 month
Complexity	1550
Exact Mass	757.37204952
PSA	197.59000
Target	HCV; HCV Protease
XLogP3-AA	5.1