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

General Information of Drug (ID: DR1783)
Drug Name
BMY-42569
Synonyms BMS-181,101; BMS-181101; BMS 181,101; SCHEMBL4357142; 5-fluoro-3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole; AC1L42ZS; BMS181,101; BMS181101; GTPL108
Indication Depression [ICD11: 6A71] Discontinued [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 369.4 Topological Polar Surface Area 57.3
Heavy Atom Count 27 Rotatable Bond Count 6
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
177836
PubChem SID
14803935 ; 23920935 ; 33501191 ; 53787437 ; 78813413 ; 85210052 ; 104426709 ; 135650000 ; 135873853 ; 137998010 ; 142709069 ; 230293678
TTD Drug ID
D00QXV
Formula
C20H24FN5O
Canonical SMILES
COC1=CN=CN=C1N2CCN(CC2)CCCC3=CNC4=C3C=C(C=C4)F
InChI
1S/C20H24FN5O/c1-27-19-13-22-14-24-20(19)26-9-7-25(8-10-26)6-2-3-15-12-23-18-5-4-16(21)11-17(15)18/h4-5,11-14,23H,2-3,6-10H2,1H3
InChIKey
NRLXAYBZNVHRFL-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
6'-hydroxy of BMS-181101 DM004147 N. A. Unclear 1 [3]
7'-hydroxy of BMS-181101 DM004148 N. A. Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004544 BMY-42569 6'-hydroxy of BMS-181101 Unclear Unclear [3]
MR004545 BMY-42569 7'-hydroxy of BMS-181101 Unclear Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
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 800005177)
2 Pharmacokinetic assessment of the sites of first-pass metabolism of BMS-181101, an antidepressant agent, in rats. J Pharm Pharmacol. 1998 Mar;50(3):275-8.
3 High-performance liquid chromatographic-ultraviolet assay for the simultaneous quantitation of BMS-181101 and its putative hydroxy metabolites in rat and monkey plasma

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