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

General Information of Drug (ID: DR3246)
Drug Name
BMS-911543
Synonyms
BMS-911543; 1271022-90-2; BMS 911543; BMS911543; UNII-7N03P021J8; 7N03P021J8; N,N-Dicyclopropyl-4-[(1,5-Dimethyl-1h-Pyrazol-3-Yl)amino]-6-Ethyl-1-Methyl-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine-7-Carboxamide; N,N-dicyclopropyl-4-((1,5-dimethyl-1H-pyrazol-3-yl)amino)-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide; N,N-dicyclopropyl-4-((1,5-dimethyl-1H-pyrazol-3-yl)amino)-6-ethyl-1-methyl-1,6-dihydroimidazo(4,5-d)pyrrolo(2,3b)pyridine-7-carboxamide; JCINBYQJBYJGDM-UHFFFAOYSA-N
Indication Chronic myelogenous leukaemia [ICD11: 2A20] Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 432.5 Topological Polar Surface Area 85.8
Heavy Atom Count 32 Rotatable Bond Count 6
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
50922691
CAS Number
1271022-90-2
TTD Drug ID
D0DK8X
Formula
C23H28N8O
Canonical SMILES
CCN1C(=CC2=C3C(=C(N=C21)NC4=NN(C(=C4)C)C)N=CN3C)C(=O)N(C5CC5)C6CC6
InChI
InChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)
InChIKey
JCINBYQJBYJGDM-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
BMS-911543 M1 DM016199
58180521
Unclear - Unclear 1 [2]
BMS-911543 M2 DM019680 N. A. Unclear - Unclear 1 [2]
BMS-911543 M3,M4 DM019681 N. A. Unclear - Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012393 BMS-911543 BMS-911543 M1 Unclear - Unclear CYP2J2 ... [2]
MR012394 BMS-911543 BMS-911543 M2 Unclear - Unclear Unclear [2]
MR012395 BMS-911543 BMS-911543 M3,M4 Unclear - Unclear Unclear [2]
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 2J2 (CYP2J2) DME0031 Homo sapiens
CP2J2_HUMAN
1.14.14.24
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7954).
2 Integration of Physiologically-Based Pharmacokinetic Modeling into Early Clinical Development: An Investigation of the Pharmacokinetic Nonlinearity

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