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

General Information of Drug (ID: DR3428)
Drug Name
BMS-582664
Prodrug Info BMS-582664 is the prodrug of Brivanib
Synonyms
Brivanib alaninate; BMS 582664; BMS582664; BMS-582664, Brivanib alaninate; Brivanib alaninate (INN/USAN); L-Alanine, (1R)-2-((4-((4-fluoro-2-methyl-1H-indol-5-yl)oxy)-5-methylpyrrolo(2,1-f)(1,2,4)triazin-6-yl)oxy)-1-methylethyl ester
Indication Hepatocellular carcinoma [ICD11: 2C12] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 441.5 Topological Polar Surface Area 117
Heavy Atom Count 32 Rotatable Bond Count 8
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
11154925
CAS Number
649735-63-7
TTD Drug ID
D03WQS
Formula
C22H24FN5O4
Canonical SMILES
CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)OC[C@@H](C)OC(=O)[C@H](C)N)C
InChI
InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1
InChIKey
LTEJRLHKIYCEOX-OCCSQVGLSA-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
Brivanib DM015740
11234052
Unclear - Unclear 1 [2]
Brivanib Metabolites M25 DM016138
51352971
Unclear - Unclear 2 [2]
Brivanib Metabolites M31 DM015935
15983194
Unclear - Unclear 2 [2]
Brivanib Metabolites M7 DM016139
51352972
Unclear - Unclear 2 [2]
Brivanib Metabolites M19 DM016516
118753005
Unclear - Unclear 3 [2]
Brivanib Metabolites M26 DM016518
118753064
Unclear - Unclear 3 [2]
Brivanib Metabolites M33 DM016535
118753321
Unclear - Unclear 4 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012091 BMS-582664 Brivanib Unclear - Unclear SIMC1 ... [2]
MR012092 Brivanib Brivanib Metabolites M7 Unclear - Unclear CYP1A2 ... [2]
MR012097 Brivanib Brivanib Metabolites M25 Unclear - Unclear Unclear [2]
MR012099 Brivanib Brivanib Metabolites M31 Unclear - Unclear Unclear [2]
MR012098 Brivanib Metabolites M25 Brivanib Metabolites M14 Unclear - Unclear Unclear [2]
MR012093 Brivanib Metabolites M7 Brivanib Metabolites M26 Unclear - Unclear Unclear [2]
MR012095 Brivanib Metabolites M7 Brivanib Metabolites M19 Unclear - Unclear Unclear [2]
MR012096 Brivanib Metabolites M19 Brivanib Metabolites M33 Unclear - Unclear Unclear [2]
MR012094 Brivanib Metabolites M26 Brivanib Metabolites M33 Unclear - Unclear SULT1A1 [2]
⏷ Show the Full List of 9 MR(s)
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: 8097).
2 Identification of the oxidative and conjugative enzymes involved in the biotransformation of brivanib

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