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

General Information of Drug (ID: DR5191)
Drug Name
Fexofenadine
Synonyms
Carboxyterfenadine; Fexofendine; Terfenadine acid metabolite; Terfenadine carboxylate; F 9427; MDL 16455; Allegra (TN); Fastofen (TN); Fexofenadine (INN); Fexofenadine [INN:BAN]; Telfast (TN); Terfenadine-COOH; Terfenidine carboxylate, MDL 16455; Tilfur (TN); 2-[4-(1-hydroxy-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}butyl)phenyl]-2-methylpropanoic acid; 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid; 4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethylbenzeneacetic acid
Indication Allergic rhinitis [ICD11: CA08] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 501.7 Topological Polar Surface Area 81
Heavy Atom Count 37 Rotatable Bond Count 10
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
3348
ChEBI ID
CHEBI:5050
CAS Number
83799-24-0
TTD Drug ID
D01KPV
Formula
C32H39NO4
Canonical SMILES
CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O
InChI
InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)
InChIKey
RWTNPBWLLIMQHL-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
Azacyclonol DM005773
15723
Unclear - Unclear 1 [2]
Methyl ester of fexofenadine DM015570
9936344
Unclear - Unclear 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007796 Fexofenadine MDL 4829 (Azacyclonol) Unclear - Unclear Unclear [2]
MR007797 Fexofenadine Methyl ester of fexofenadine Unclear - Unclear Unclear [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: 4819).
2 The effect of short- and long-term administration of verapamil on the disposition of cytochrome P450 3A and P-glycoprotein substrates
3 PubChem:Fexofenadine

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.