JTK-109

Details

Stereochemistry	ACHIRAL
Molecular Formula	C37H33ClFN3O4
Molecular Weight	638.127
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OC(=O)C1=CC=C2N(C3CCCCC3)C(=NC2=C1)C4=CC=C(OCC5=CC(=CC=C5C6=CC=C(Cl)C=C6)N7CCCC7=O)C=C4F

InChI

InChIKey=NIBYCXOKANETJM-UHFFFAOYSA-N

InChI=1S/C37H33ClFN3O4/c38-26-11-8-23(9-12-26)30-15-13-28(41-18-4-7-35(41)43)19-25(30)22-46-29-14-16-31(32(39)21-29)36-40-33-20-24(37(44)45)10-17-34(33)42(36)27-5-2-1-3-6-27/h8-17,19-21,27H,1-7,18,22H2,(H,44,45)

HIDE SMILES / InChI

Molecular Formula	C37H33ClFN3O4
Molecular Weight	638.127
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:48:29 GMT 2023` Edited by `admin` on `Sat Dec 16 10:48:29 GMT 2023`
Record UNII	BJA28665XS
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

JTK-109

Code

English

JTK109

Code

English

2-(4-((2-(4-CHLOROPHENYL)-5-(2-OXOPYRROLIDIN-1-YL)PHENYL)METHOXY)-2-FLUORO-PHENYL)-1-CYCLOHEXYL-BENZIMIDAZOLE-5-CARBOXYLIC ACID

Systematic Name

English

1H-BENZIMIDAZOLE-5-CARBOXYLIC ACID, 2-(4-((4'-CHLORO-4-(2-OXO-1-PYRROLIDINYL)(1,1'-BIPHENYL)-2-YL)METHOXY)-2-FLUOROPHENYL)-1-CYCLOHEXYL-

Systematic Name

English

2-(4-(2-(4-CHLOROPHENYL)-5-(2-OXOPYRROLIDIN-1-YL)BENZYLOXY)-2-FLUOROPHENYL)-1-CYCLOHEXYLBENZIMIDAZOLE-5-CARBOXYLIC ACID

Systematic Name

English

Code System Code Type Description

CAS

480462-62-2

Created by admin on Sat Dec 16 10:48:29 GMT 2023 , Edited by admin on Sat Dec 16 10:48:29 GMT 2023

PRIMARY

FDA UNII

BJA28665XS

Created by admin on Sat Dec 16 10:48:29 GMT 2023 , Edited by admin on Sat Dec 16 10:48:29 GMT 2023

PRIMARY

PUBCHEM

11686018

Created by admin on Sat Dec 16 10:48:29 GMT 2023 , Edited by admin on Sat Dec 16 10:48:29 GMT 2023

PRIMARY

Related Record Type Details


					BJA28665XS

JTK-109

ACTIVE MOIETY

Comments:

The compounds, which have a substituent with a carbonyl function at the 4-position of the B-ring, efficiently blocked subgenomic viral RNA replication in the replicon cell assay at low submicromolar concentrations. Among the new compounds, compound 10n (JTK-109) exhibited favorable pharmacokinetic profiles, high selectivity for NS5B, and good safety profiles, suggesting the potential for a clinical candidate in the treatment of hepatitis C. NS5B Enzyme Assay IC50 Values, Replicon Cell-Based Assay EC50 Values, Cell Viability CC50 Values, and Oral Absorption Data for Compounds 10(A-Ring Variation): NS5B IC50(uM) = 0.017, replicon EC50(uM) = 0.32, cell viability CC50(uM) = 25, TI CC50/EC50 = 78.


					BJA28665XS

JTK-109

ACTIVE MOIETY

Comments:

Mechanism of Action: Hepatitis C virus NS 5 protein inhibitor; Highest Development Phase: Discontinued for Hepatitis C; Most Recent Events: 06 Oct 2003 Discontinued - Phase-I for Hepatitis C (PO), 06 Oct 2003 Discontinued - Phase-I for Hepatitis C in Japan (PO)