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

General Information of Drug (ID: DR1451)
Drug Name
Rupatadine
Synonyms
Rupatadine HCl; Rupatadine hydrochloride; Rupatadine trihydrochloride; UR 12592; 156611-76-6; 5H-Benzo(5,6)cyclohepta(1,2-b)pyridine, 8-chloro-6,11-dihydro-11-(1-((5-methyl-3-pyridinyl)methyl)-4-piperidinylidene)-, trihydrochloride; 8-Chloro-6,11-dihydro-11-(1-((5-methyl-3-pyridinyl)methyl)-4-piperidinylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine trihydrochloride; AC1L320L; BQFOTHHRVVHLEW-UHFFFAOYSA-N; DTXSID90166109; G61C8NZY2T; UNII-G61C8NZY2T
Indication Allergy [ICD11: 4A80] Phase 4 [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 525.3 Topological Polar Surface Area 29
Heavy Atom Count 33 Rotatable Bond Count 2
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
133016
CAS Number
158876-82-5
TTD Drug ID
D0S1CQ
Formula
C26H29Cl4N3
Canonical SMILES
CC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2.Cl.Cl.Cl
InChI
1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
InChIKey
BQFOTHHRVVHLEW-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
3-hydroxydesloratadine DM000782
10359050
Unclear 1 [4]
Desloratadine DM004871
124087
Unclear 1 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005247 Rupatadine Desloratadine Unclear CYP3A4 [4]
MR005248 Rupatadine 3-hydroxydesloratadine Unclear CYP3A4 [4]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[4]
References
1 ClinicalTrials.gov (NCT00258141) Study With Rupatadine in Mosquito-Bite Allergic Adult Subjects.
2 Product Monograph of Xtandi Rupatadine (as rupatadine fumarate).
3 Rupatadine: pharmacological profile and its use in the treatment of allergic disorders. Expert Opin Pharmacother. 2006 Oct;7(14):1989-2001.
4 CYP3A5*3 and MDR1 C3435T are influencing factors of inter-subject variability in rupatadine pharmacokinetics in healthy Chinese volunteers. Eur J Drug Metab Pharmacokinet. 2016 Apr;41(2):117-24.

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