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

General Information of Drug (ID: DR4087)
Drug Name
MK-6186
Synonyms
MK-6186; UNII-K3978U665M; 1034474-19-5; K3978U665M; MK 6186; SCHEMBL2878768; CHEMBL1939499; FZBAOOQVQXATRL-UHFFFAOYSA-N; ZINC73240561; DB12999; DA-16093; 3-(1-((1H-pyrazolo[3,4-b]pyridin-3-yl)methyl)-5-chloro-1H-indazol-4-yloxy)-5-chlorobenzonitrile; FT-0726721; 3-((1-((2H-pyrazolo[3,4-b]pyridin-3-yl)methyl)-5-chloro-1H-indazol-4-yl)oxy)-5-chlorobenzonitrile; 3-chloro-5-{[5-chloro-1-(1H-pyrazolo[3,4- b]pyridin-3-ylmethyl)-1H-indazol-4-yl]oxy}benzonitrile
Indication Human immunodeficiency virus infection [ICD11: 1C60-1C62] Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 435.3 Topological Polar Surface Area 92.4
Heavy Atom Count 30 Rotatable Bond Count 4
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
24988948
CAS Number
1034474-19-5
TTD Drug ID
D03PKJ
Formula
C21H12Cl2N6O
Canonical SMILES
C1=CC2=C(NN=C2N=C1)CN3C4=C(C=N3)C(=C(C=C4)Cl)OC5=CC(=CC(=C5)C#N)Cl
InChI
InChI=1S/C21H12Cl2N6O/c22-13-6-12(9-24)7-14(8-13)30-20-16-10-26-29(19(16)4-3-17(20)23)11-18-15-2-1-5-25-21(15)28-27-18/h1-8,10H,11H2,(H,25,27,28)
InChIKey
FZBAOOQVQXATRL-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
MK-6186 M1 PDM010216 N. A. Conjugation - N-Glucuronidation of azole 1 Human
MK-6186 M2 PDM010217 N. A. Other reaction - Degradation of nitrile to carboxamide 1 Gut microbial environment
MK-6186 M3 PDM010218 N. A. Other reaction - Degradation of aromatic nitrile to carboxylic acid 1 Gut microbial environment
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 ClinicalTrials.gov (NCT01152255) MK6186 in HIV-1 Infected Patients (MK-6186-007 AM2). U.S. National Institutes of Health.
2 Non-nucleoside reverse transcriptase inhibitors: a review on pharmacokinetics, pharmacodynamics, safety and tolerability

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