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

General Information of Drug (ID: DR3433)
Drug Name
Brivanib
Synonyms
Brivanib; 649735-46-6; BMS-540215; Brivanib (BMS-540215); BMS 540215; UNII-DDU33B674I; Brivanib [USAN]; BMS540215; DDU33B674I; CHEMBL377300; (2R)-1-[4-(4-Fluoro-2-methyl-1H-indol-5-yloxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yloxy]propanol; Brivanib (USAN); (2R)-1-[4-[(4-FLUORO-2-METHYL-1H-INDOL-5-YL)OXY]-5-METHYL-PYRROLO[2,1-F][1,2,4]TRIAZIN-6-YL]OXYPROPAN-2-OL; (2R)-1-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-ol
Indication Breast cancer [ICD11: 2C60-2C6Y] Phase 3 [1]
Hepatocellular carcinoma [ICD11: ICD11: 2C12] Phase 3 [2]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 370.4 Topological Polar Surface Area 84.7
Heavy Atom Count 27 Rotatable Bond Count 5
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
11234052
ChEBI ID
CHEBI:94562
CAS Number
649735-46-6
TTD Drug ID
D0HS5V
Formula
C19H19FN4O3
Canonical SMILES
CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)OC[C@@H](C)O)C
InChI
InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1
InChIKey
WCWUXEGQKLTGDX-LLVKDONJSA-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 Metabolites M25 DM016138
51352971
Unclear - Unclear 1 [3]
Brivanib Metabolites M31 DM015935
15983194
Unclear - Unclear 1 [3]
Brivanib Metabolites M7 DM016139
51352972
Unclear - Unclear 1 [3]
Brivanib Metabolites M19 DM016516
118753005
Unclear - Unclear 2 [3]
Brivanib Metabolites M26 DM016518
118753064
Unclear - Unclear 2 [3]
Brivanib Metabolites M33 DM016535
118753321
Unclear - Unclear 3 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012083 Brivanib Brivanib Metabolites M7 Unclear - Unclear CYP1A2 ... [3]
MR012088 Brivanib Brivanib Metabolites M25 Unclear - Unclear Unclear [3]
MR012090 Brivanib Brivanib Metabolites M31 Unclear - Unclear Unclear [3]
MR012089 Brivanib Metabolites M25 Brivanib Metabolites M14 Unclear - Unclear Unclear [3]
MR012084 Brivanib Metabolites M7 Brivanib Metabolites M26 Unclear - Unclear Unclear [3]
MR012086 Brivanib Metabolites M7 Brivanib Metabolites M19 Unclear - Unclear Unclear [3]
MR012087 Brivanib Metabolites M19 Brivanib Metabolites M33 Unclear - Unclear Unclear [3]
MR012085 Brivanib Metabolites M26 Brivanib Metabolites M33 Unclear - Unclear SULT1A1 [3]
⏷ Show the Full List of 8 MR(s)
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
[3]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
Sulfotransferase 1A1 (SULT1A1) DME0008 Homo sapiens
ST1A1_HUMAN
2.8.2.1
[3]
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: 5671).
2 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: 5671).
3 Identification of the oxidative and conjugative enzymes involved in the biotransformation of brivanib

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