Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2896)
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 Hepatitis C virus infection [ICD11: 1E50-1E51] Discontinued in Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 704.6 Topological Polar Surface Area 154
Heavy Atom Count 47 Rotatable Bond Count 8
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 17
Cross-matching ID
PubChem CID
57519700
CAS Number
954389-09-4
TTD Drug ID
D01ZGH
Formula
C28H23F7N6O4S2
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
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
JTK-853 Metabolite M2 DM019047 N. A. Unclear - Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR011455 JTK-853 JTK-853 Metabolite M2 Unclear - Unclear CYP3A4 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
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 Pharmacokinetics, Food Effect, Ketoconazole Interaction, and Safety of JTK-853, a Novel Nonnucleoside HCV Polymerase Inhibitor, After Ascending Single and Multiple Doses in Healthy Subjects

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