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

General Information of Drug (ID: DR5754)
Drug Name
Umeclidinium
Synonyms 573719
Indication Chronic obstructive pulmonary disease [ICD11: CA22] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 428.6 Topological Polar Surface Area 29.5
Heavy Atom Count 32 Rotatable Bond Count 8
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
11519070
ChEBI ID
CHEBI:79041
CAS Number
869185-19-3
TTD Drug ID
D00SLY
Formula
C29H34NO2+
Canonical SMILES
C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCOCC5=CC=CC=C5
InChI
InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1
InChIKey
FVTWTVQXNAJTQP-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
Umeclidinium M14 DM015767
11517307
Oxidation - O-dealkylation 1 [2]
Umeclidinium M33 DM016829
156596561
Oxidation - Hydroxylation 1 [3]
Umeclidinium M21 DM017510 N. A. Conjugation - Glucuronidation 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008832 Umeclidinium Umeclidinium M33 Oxidation - Hydroxylation CYP2D6 [3]
MR008834 Umeclidinium Umeclidinium M14 Oxidation - O-dealkylation CYP2D6 [2]
MR008833 Umeclidinium M33 Umeclidinium M21 Conjugation - Glucuronidation Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[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: 7354).
2 Pharmacokinetics, metabolite profiling, safety, and tolerability of inhalation aerosol of 101BHG-D01, a novel, long-acting and selective muscarinic receptor antagonist, in healthy Chinese subjects
3 DrugBank(Pharmacology-Metabolism):Umeclidinium

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