aclidinium   Click here for help

GtoPdb Ligand ID: 7449

Synonyms: LAS W-330 | LAS-34273 | Tudorza Pressair®
Approved drug
aclidinium is an approved drug (FDA and EMA (2012))
Compound class: Synthetic organic
Comment: Note that the approved drug is the bromide salt (PubChem CID 11434515).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 112.24
Molecular weight 484.16
XLogP 3.18
No. Lipinski's rules broken 0
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Canonical SMILES O=C(C(c1cccs1)(c1cccs1)O)OC1C[N+]2(CCCOc3ccccc3)CCC1CC2
Isomeric SMILES O=C(C(c1cccs1)(c1cccs1)O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2
InChI InChI=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
Bioactivity Comments
Although this drug does not show selectivity in binding across the M1, M2 and M3 receptor subtypes [2], the mode of delivery (inhalation) and pharmacodynamics of this compound leads to its biological target being primarily the M3 receptor expressed in the lungs [2].
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
M3 receptor Primary target of this compound Hs Antagonist Antagonist 10.1 – 10.2 pKi - 2-3
pKi 10.1 – 10.2 [2-3]
M4 receptor Hs Antagonist Antagonist 10.0 pKi - 3
pKi 10.0 [3]
M5 receptor Hs Antagonist Antagonist 9.9 pKi - 3
pKi 9.9 [3]
M1 receptor Hs Antagonist Antagonist 10.1 – 10.2 pIC50 - 2-3
pIC50 10.1 – 10.2 [2-3]
M2 receptor Hs Antagonist Antagonist 10.1 pIC50 - 2-3
pIC50 10.1 [2-3]