Details of the Drug

General Information of Drug (ID: DMJUSM8)

Drug Name

VX-759

Synonyms

CHEMBL352911; 3-{isopropyl[(Trans-4-Methylcyclohexyl)carbonyl]amino}-5-Phenylthiophene-2-Carboxylic Acid; 3-[Isopropyl-(4-methyl-cyclohexanecarbonyl)-amino]-5-phenyl-thiophene-2-carboxylic acid; VX-759; 3-[isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-phenyl-thiophene-2-carboxylic acid; VX759; NN3; VX 759; thiophene scaffold, 21; AC1L9XFB; NNI-2; 478025-29-5; SCHEMBL102322; CHEMBL561360; SCHEMBL1666872; SCHEMBL14376078; SCHEMBL13249635; BDBM35554; BDBM50139678; DB08279

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

385.5

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C22H27NO3S
IUPAC Name: 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
Canonical SMILES: CC1CCC(CC1)C(=O)N(C2=C(SC(=C2)C3=CC=CC=C3)C(=O)O)C(C)C
InChI: InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)
InChIKey: RZXQBIKGWSLVEK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 503536
CAS Number: 478025-29-5
DrugBank ID: DB08279
TTD ID: D09ZZW

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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	2011 Pipeline of Vertex.