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) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
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
ChEBI ID
CHEMBL352911
CAS Number
478025-29-5
DrugBank ID
DB08279
TTD ID
D09ZZW
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 2011 Pipeline of Vertex.