Aclidinium
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
Molecular Identity
Aclidinium
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID: 11434515
Aclidinium is a 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). It has a role as a bronchodilator agent and a muscarinic antagonist. It is a member of thiophenes, a carboxylic ester, a quaternary ammonium ion and an aromatic ether. It is functionally related to a 3-quinuclidinol.
2D Structure
Properties
C26H30NO4S2+
Molecular Formula
484.70
Molecular Weight
g/mol
484.1616
Exact Mass
Da
4.7
XLogP
Drug-like (Lipinski: < 5)
112
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
6
H-Bond Acceptors
647
Complexity
SMILES
Canonical SMILES
SMILES: C1C[N+]2(CCC1C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5Isomeric SMILES
SMILES: C1C[N+]2(CCC1[C@H](C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5Synonyms(20)
Aclidinium727649-81-2Aclidinium ionAclidinium cationUNII-K17VY42F6CK17VY42F6CCHEMBL551466(3R)-3-[2-hydroxy(di-2-thienyl)acetoxy]-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane(3R)-3-(2-HYDROXY(DI-2-THIENYL)ACETOXY)-1-(3-PHENOXYPROPYL)-1-AZONIABICYCLO(2.2.2)OCTANEACLIDINIUM [VANDF]ACLIDINIUM [WHO-DD]SCHEMBL72141GTPL7449orb2665566CHEMBL1194325
Data from PubChem (NCBI)
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