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.
Click here for help

Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

✖

View interactive charts of activity data across species

IUPHAR Pharmacology Education Project (PEP) logo

View more information in the IUPHAR Pharmacology Education Project: umeclidinium

2D Structure
Click here for help

2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

✖
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
Click here for help

SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

✖
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
Specialist databases
GPCRdb Ligand umeclidinium
Other databases
CAS Registry No. 869185-19-3
ChEMBL Ligand CHEMBL1187833
DrugCentral Ligand 4816
GtoPdb PubChem SID 178103926
PubChem CID 11519070
Search Google for chemical match using the InChIKey FVTWTVQXNAJTQP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FVTWTVQXNAJTQP
Search PubMed clinical trials umeclidinium bromide
Search PubMed titles umeclidinium bromide
Search PubMed titles/abstracts umeclidinium bromide
UniChem Compound Search for chemical match using the InChIKey FVTWTVQXNAJTQP-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FVTWTVQXNAJTQP-UHFFFAOYSA-N
Wikipedia Umeclidinium