Details of the Drug

General Information of Drug (ID: DMUNYR7)

Drug Name

JTK-109

Synonyms

CHEMBL379677; 2-[4-(benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid; AC1LAMB2; SCHEMBL791364; CTK7I8521; GWCTUYUNVJTNJR-UHFFFAOYSA-N; MolPort-039-347-685; BDBM50181950; ZINC28572342; AKOS027470656; 2-(4-benzyloxyphenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid; 1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid; 2-(4-(benzyloxy)phenyl)-1-cyclohexyl-1H-benzo[d]imidazole-5-carboxylic acid; 1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-[4-(phenylmethoxy)phenyl]-

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

426.5

Logarithm of the Partition Coefficient (xlogp)

5.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C27H26N2O3
IUPAC Name: 1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
Canonical SMILES: C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C27H26N2O3/c30-27(31)21-13-16-25-24(17-21)28-26(29(25)22-9-5-2-6-10-22)20-11-14-23(15-12-20)32-18-19-7-3-1-4-8-19/h1,3-4,7-8,11-17,22H,2,5-6,9-10,18H2,(H,30,31)
InChIKey: GWCTUYUNVJTNJR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 491098
TTD ID: D0FY6Q

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800018157)
2	Benzimidazole derivatives bearing substituted biphenyls as hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitors: structure-activity relationship studies and identification of a potent and highly selective inhibitor JTK-109. J Med Chem. 2006 Jul 27;49(15):4721-36.