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

General Information of Drug (ID: DR1659)
Drug Name
Umeclidinium bromide
Synonyms
Umeclidinium (bromide); Umeclidinium brom; Umeclidinium bromide; Umeclidinium bromide [USAN:INN]; Umeclidinii bromidum; Umeclidinium-bromide; 1-(2-(benzyloxy)ethyl)-4-(hydroxydiphenylmethyl)quinuclidin-1-ium bromide; 1-Azoniabicyclo[2.2.2]octane, 4-(hydroxydiphenylmethyl)-1-[2-(phenylmethoxy)ethyl]-, bromide (1:1); 1-[2-(Benzyloxy)ethyl]-4-(hydroxydiphenylmethyl)-1-quinuclidinium Bromide; 7AN603V4JV; 869113-09-7; GSK-573719; GSK573719A; UNII-7AN603V4JV
Indication Chronic obstructive pulmonary disease [ICD11: CA22] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 508.5 Topological Polar Surface Area 29.5
Heavy Atom Count 33 Rotatable Bond Count 8
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
11519069
PubChem SID
16620993 ; 23647045 ; 78281170 ; 103632654 ; 135268597 ; 135626899 ; 152258395 ; 160647232 ; 172919802 ; 198936820 ; 206261465 ; 223404381 ; 223444255 ; 226483530 ; 252221243
ChEBI ID
CHEBI:79040
CAS Number
869113-09-7
TTD Drug ID
D09ZOQ
Formula
C29H34BrNO2
Canonical SMILES
C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCOCC5=CC=CC=C5.[Br-]
InChI
1S/C29H34NO2.BrH/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;1H/q+1;/p-1
InChIKey
PEJHHXHHNGORMP-UHFFFAOYSA-M
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 [2]
Umeclidinium M37 DM016865
165412041
Oxidation - Hydroxylation 1 [2]
Umeclidinium M51 DM016832
156596584
Unclear 1 [2]
Umeclidinium M61 DM020009 N. A. Unclear 1 [2]
Umeclidinium M21 DM017510 N. A. Conjugation - Glucuronidation 2 [2]
Umeclidinium M34 DM020008 N. A. Oxidation - Methylation 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR013189 Umeclidinium bromide Umeclidinium M33 Oxidation - Hydroxylation CYP2D6 [2]
MR013192 Umeclidinium bromide Umeclidinium M51 Unclear Unclear [2]
MR013194 Umeclidinium bromide Umeclidinium M14 Oxidation - O-dealkylation CYP2D6 ... [2]
MR013195 Umeclidinium bromide Umeclidinium M37 Oxidation - Hydroxylation Unclear [2]
MR013196 Umeclidinium bromide Umeclidinium M61 Unclear Unclear [2]
MR013190 Umeclidinium M33 Umeclidinium M34 Oxidation - Methylation [2]
MR013191 Umeclidinium M33 Umeclidinium M21 Conjugation - Glucuronidation Unclear [2]
MR013193 Umeclidinium M51 Umeclidinium M34 Oxidation - Methylation [2]
⏷ Show the Full List of 8 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A1 (CYP1A1) DME0006 Homo sapiens
CP1A1_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[3]
References
1 Umeclidinium Bromide was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 CLINICAL PHARMACOLOGY AND BIOPHARMACEUTICS REVIEW: Umeclidinium Bromide
3 The combination of umeclidinium bromide and vilanterol in the management of chronic obstructive pulmonary disease: current evidence and future prospects. Ther Adv Respir Dis. 2013 Dec;7(6):311-9.

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