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

General Information of Drug (ID: DR2993)
Drug Name
BMS-181168
Synonyms BMY-21502
Indication Cognitive impairment [ICD11: 6D71] Discontinued in Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 328.33 Topological Polar Surface Area 49.3
Heavy Atom Count 23 Rotatable Bond Count 3
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
129930
CAS Number
123259-91-6
TTD Drug ID
D04SOS
Formula
C15H19F3N4O
Canonical SMILES
C1CC(=O)N(C1)CC2CCN(CC2)C3=NC(=NC=C3)C(F)(F)F
InChI
InChI=1S/C15H19F3N4O/c16-15(17,18)14-19-6-3-12(20-14)21-8-4-11(5-9-21)10-22-7-1-2-13(22)23/h3,6,11H,1-2,4-5,7-10H2
InChIKey
KEWFMWJJMGQBAN-UHFFFAOYSA-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
BMY-40440 DM015566
9927990
Other reaction - C11-ketonization 1 [4]
BMY-42191 DM015609
10066074
Oxidation - C11-hydroxylation 1 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009324 BMS-181168 BMY-42191 Oxidation - C11-hydroxylation Unclear [4]
MR009325 BMS-181168 BMY-40440 Other reaction - C11-ketonization Unclear [4]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[2]
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2E1 (CYP2E1) DME0013 Homo sapiens
CP2E1_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A7 (CYP3A7) DME0015 Homo sapiens
CP3A7_HUMAN
1.14.14.1
[3]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[2]
⏷ Show the Full List of 8  DME(s)
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 800001318)
2 Behavior of thymidylate kinase toward monophosphate metabolites and its role in the metabolism of 1-(2'-deoxy-2'-fluoro-beta-L-arabinofuranosyl)-5-methyluracil (Clevudine) and 2',3'-didehydro-2',3'-dideoxythymidine in cells. Antimicrob Agents Chemother. 2005 May;49(5):2044-9. doi: 10.1128/AAC.49.5.2044-2049.2005.
3 Identification of Selective CYP3A7 and CYP3A4 Substrates and Inhibitors Using a High-Throughput Screening Platform. Front Pharmacol. 2022 Jul 1;13:899536. doi: 10.3389/fphar.2022.899536.
4 Pharmacokinetics of a nootropic agent, BMY-21502, and its metabolites in beagle dogs

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