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

General Information of Drug (ID: DR5746)
Drug Name
FADROZOLE
Synonyms
102676-47-1; CGS-16949A; Fadrozole [INN]; Fadrozolum [INN-Latin]; Fadrozol [INN-Spanish]; CHEMBL9298; Fadrozole (INN); 5-p-cyanophenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine; Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo(1,5-a)pyridin-5-yl)-; Fadrozolum; Fadrozol; 4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonitrile; Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)-
Indication Breast cancer [ICD11: 2C60-2C6Y] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 223.27 Topological Polar Surface Area 41.6
Heavy Atom Count 17 Rotatable Bond Count 1
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
59693
ChEBI ID
CHEBI:94355
CAS Number
102676-47-1
TTD Drug ID
D0ZX1P
Formula
C14H13N3
Canonical SMILES
C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2
InChIKey
CLPFFLWZZBQMAO-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
FADROZOLE M1 PDM013623
13688221
Other reaction - Degradation of nitrile to carboxamide 1 Gut microbial environment
FADROZOLE M2 PDM013624
13688215
Other reaction - Degradation of aromatic nitrile to carboxylic acid 1 Gut microbial environment
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2A6 (CYP2A6) DME0005 Homo sapiens
CP2A6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2A6 (CYP2A6) DME0005 Homo sapiens
CP2A6_HUMAN
1.14.14.1
[2] , [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: 8311).
2 Structure, function, regulation and polymorphism of human cytochrome P450 2A6. Curr Drug Metab. 2009 Sep;10(7):754-80.
3 CYP2A6: a human coumarin 7-hydroxylase

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