umeclidinium   Click here for help

GtoPdb Ligand ID: 7354

Synonyms: GSK573719A | Incruse Ellipta®
Approved drug Immunopharmacology Ligand
umeclidinium is an approved drug (FDA (2013), EMA (2014))
Compound class: Synthetic organic
Comment: The compound approved in Anoro Ellipta® is umeclidinium bromide (PubChem CID 11519069), and this preparation is documented in the INN record. We display the parent compound here.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 29.46
Molecular weight 428.26
XLogP 4.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(C12CC[N+](CC1)(CC2)CCOCc1ccccc1)(c1ccccc1)c1ccccc1
Isomeric SMILES OC(C12CC[N+](CC1)(CC2)CCOCc1ccccc1)(c1ccccc1)c1ccccc1
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
InChI Key FVTWTVQXNAJTQP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2013), EMA (2014))
IUPAC Name Click here for help
di(phenyl)-[1-[2-(phenylmethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
International Nonproprietary Names Click here for help
INN number INN
9551 umeclidinium bromide
Synonyms Click here for help
GSK573719A | Incruse Ellipta®
Database Links Click here for help
CAS Registry No. 869185-19-3
ChEMBL Ligand CHEMBL1187833
DrugCentral Ligand 4816
GtoPdb PubChem SID 178103926
PubChem CID 11519070
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Wikipedia Umeclidinium