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

General Information of Drug (ID: DR1801)
Drug Name
AZD-9496
Synonyms
AZD-9496; AZD-9496 maleate; AZD9496; DA9P7LN909; DFBDRVGWBHBJNR-BBNFHIFMSA-N; (E)-3-(3,5-Difluoro-4-((1r,3r)-2-(2-Fluoro-2- Methylpropyl)-3-Methyl-2,3,4,9-Tetrahydro-1h-Pyrido(3,4-B)indol-1-Yl)phenyl)acrylic Acid; (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl)acrylic acid; 1639042-08-2; CHEMBL3623004; UNII-DA9P7LN909
Indication Breast cancer [ICD11: 2C60] Phase 1 []
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 442.5 Topological Polar Surface Area 56.3
Heavy Atom Count 32 Rotatable Bond Count 5
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
86287635
CAS Number
1639042-08-2
TTD Drug ID
D0X1OW
Formula
C25H25F3N2O2
Canonical SMILES
CC1CC2=C(C(N1CC(C)(C)F)C3=C(C=C(C=C3F)C=CC(=O)O)F)NC4=CC=CC=C24
InChI
1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1
InChIKey
DFBDRVGWBHBJNR-BBNFHIFMSA-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
AZD-9496 Metabolite MA DM005635
86287635
Unclear 1 [1]
AZD-9497 Metabolite MB DM005636 N. A. Unclear 1 [1]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006013 AZD-9496 AZD-9496 Metabolite MA Unclear Unclear [1]
MR006014 AZD-9496 AZD-9497 Metabolite MB Unclear Unclear [1]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[1]
References
1 Complete substrate inhibition of cytochrome P450 2C8 by AZD9496, an oral selective estrogen receptor degrader. Drug Metab Dispos. 2018 Sep;46(9):1268-1276.

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