Details of the Drug

General Information of Drug (ID: DMO3U4W)

Drug Name

VX-222

Synonyms

VX-222; Lomibuvir; 1026785-59-0; 1026785-55-6; VX 222; VX-222 (VCH-222, Lomibuvir); UNII-37L2LF4A2D; VCH222; VCH-222; VX222; 37L2LF4A2D; Lomibuvir (VX-222, VCH-222); 2-Thiophenecarboxylic acid, 5-(3,3-dimethyl-1-butyn-1-yl)-3-[(trans-4-hydroxycyclohexyl)[(trans-4-methylcyclohexyl)carbonyl]amino]-;2-Thiophenecarboxylic acid, 5-(3,3-dimethyl-1-butyn-1-yl)-3-[(trans-4-hydroxycyclohexyl)[(trans-4-methylcyclohexyl)carbonyl]amino]-

Indication

Disease Entry	ICD 11	Status	REF
Hepatitis C virus infection	1E51.1	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

445.6

Logarithm of the Partition Coefficient (xlogp)

5.9

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C25H35NO4S
IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
Canonical SMILES: CC1CCC(CC1)C(=O)N(C2CCC(CC2)O)C3=C(SC(=C3)C#CC(C)(C)C)C(=O)O
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)
InChIKey: WPMJNLCLKAKMLA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 24798764
ChEBI ID: CHEBI:94757
CAS Number: 1026785-55-6
DrugBank ID: DB11954
TTD ID: D0F4NH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hepatitis C virus RNA-directed RNA polymerase (HCV NS5B)	TTMVBWH	POLG_HCV1	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	2011 Pipeline of Vertex.