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CHEBI:65346 - aclidinium

Default Structure
ChEBI IDCHEBI:65346
ChEBI Nameaclidinium
Stars
DefinitionA carboxylic ester obtained by formal condensation between the carboxy group of 2-hydroxy(di-2-thienyl)acetic acid and the hydroxy group of N-(3-phenoxypropyl)-3-quinuclidinol. Used as its bromide salt for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD).
Last Modified22 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC26H30NO4S2
Net Charge+1
Average Mass484.663
Monoisotopic Mass484.16108
SMILESO=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1
InChIKeyASMXXROZKSBQIH-VITNCHFBSA-N
Roles Classification
Biological Role:
muscarinic antagonist  A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists.
Applications:
muscarinic antagonist  A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists.
bronchodilator agent  An agent that causes an increase in the expansion of a bronchus or bronchial tubes.
ChEBI Ontology
Outgoing Relation(s)
aclidinium (CHEBI:65346) has functional parent 3-quinuclidinol (CHEBI:115239)
aclidinium (CHEBI:65346) has role bronchodilator agent (CHEBI:35523)
aclidinium (CHEBI:65346) has role muscarinic antagonist (CHEBI:48876)
aclidinium (CHEBI:65346) is a aromatic ether (CHEBI:35618)
aclidinium (CHEBI:65346) is a carboxylic ester (CHEBI:33308)
aclidinium (CHEBI:65346) is a quaternary ammonium ion (CHEBI:35267)
aclidinium (CHEBI:65346) is a thiophenes (CHEBI:26961)
Incoming Relation(s)
aclidinium bromide (CHEBI:65344) has part aclidinium (CHEBI:65346)
IUPAC Name 
(3R)-3-[2-hydroxy(di-2-thienyl)acetoxy]-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane
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Citations