Details of the Drug

General Information of Drug (ID: DM64FX9)

Drug Name

JTK-853

Synonyms

JTK-853; UNII-WDX8QQD13B; WDX8QQD13B; 954389-09-4; (2r)-4-(5-Cyclopropyl[1,3]thiazolo[4,5-D]pyrimidin-2-Yl)-N-[3-Fluoro-4-(Trifluoromethoxy)benzyl]-1-{[4-(Trifluoromethyl)phenyl]sulfonyl}piperazine-2-Carboxamide; 3vqs; JTK 853; SCHEMBL2440999; DTXSID60241836; JQLOVYLALGSISI-HXUWFJFHSA-N; DB13095; HY-19921; 2-Piperazinecarboxamide, 4-(5-cyclopropylthiazolo(4,5-d)pyrimidin-2-yl)-n-((3-fluoro-4-(trifluoromethoxy)phenyl)methyl)-1-((4-(trifluoromethyl)phenyl)sulfonyl)-, (2R)-; CS-0016935; JT1

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

704.6

Logarithm of the Partition Coefficient (xlogp)

5.7

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C28H23F7N6O4S2
IUPAC Name: (2R)-4-(5-cyclopropyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
Canonical SMILES: C1CC1C2=NC=C3C(=N2)N=C(S3)N4CCN([C@H](C4)C(=O)NCC5=CC(=C(C=C5)OC(F)(F)F)F)S(=O)(=O)C6=CC=C(C=C6)C(F)(F)F
InChI: InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1
InChIKey: JQLOVYLALGSISI-HXUWFJFHSA-N

Cross-matching ID

PubChem CID: 57519700
CAS Number: 954389-09-4
UNII: WDX8QQD13B
DrugBank ID: DB13095
TTD ID: D01ZGH

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]

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 800032147)
2	Preclinical Characterization of JTK-853, a Novel Nonnucleoside Inhibitor of the Hepatitis C Virus RNA-Dependent RNA Polymerase. Antimicrob Agents Chemother. 2012 August; 56(8): 4250-4256.