VX-222 (VCH-222, Lomibuvir)

Category	Hepatitis C Virus (HCV)
CAS	1026785-59-0
Description	VX-222 (VCH-222) is a novel, potent and selective inhibitor of HCV polymerase with IC50 of 0.94-1.2 μM, 15.3-fold less effective for mutant M423T, and 108-fold less effective for mutant I482L. Phase 2.

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Synonyms	2-Thiophenecarboxylic acid, 5-(3,3-dimethyl-1-butyn-1-yl)-3-[(cis-4-hydroxycyclohexyl)[(trans-4-methylcyclohexyl)carbonyl]amino]-; 5-(3,3-Dimethyl-1-butyn-1-yl)-3-[(cis-4-hydroxycyclohexyl)[(trans-4-methylcyclohexyl)carbonyl]amino]-2-thiophenecarboxylic acid; Lomibuvir; VCH 222; VX 222; VX222
IUPAC Name	5-(3,3-dimethylbut-1-yn-1-yl)-3-((1r,4R)-N-((1s,4S)-4-hydroxycyclohexyl)-4-methylcyclohexane-1-carboxamido)thiophene-2-carboxylic acid
Molecular Weight	445.61
Molecular Formula	C25H35NO4S
Canonical SMILES	O=C(O)C=1SC(C#CC(C)(C)C)=CC1N(C(=O)C2CCC(C)CC2)C3CCC(O)CC3
InChI	InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19+
InChIKey	WPMJNLCLKAKMLA-UGLKCIBTNA-N
Boiling Point	640.5±55.0°C at 760 mmHg
Purity	>98%
Density	1.21±0.1 g/cm3
Solubility	Soluble in DMSO (30 mg/ml)
Appearance	Crystalline Solid
Storage	Store at -20°C
Complexity	717
Exact Mass	445.22867977
Target	DNA/RNA Synthesis; HCV
XLogP3-AA	5.9