methacholine   Click here for help

GtoPdb Ligand ID: 7438

Synonyms: methacholine bromide | Provocholine®
Approved drug Immunopharmacology Ligand
methacholine is an approved drug (FDA (1986))
Compound class: Synthetic organic
Comment: The approved drug is methacholine chloride PubChem CID 6114. Note that the approved drug is a racemic mixture of enantiomers. We show the non-chiral molecule to represent this mixture.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 26.3
Molecular weight 160.13
XLogP 0.36
No. Lipinski's rules broken 0
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Canonical SMILES CC(C[N+](C)(C)C)OC(=O)C
Isomeric SMILES CC(C[N+](C)(C)C)OC(=O)C
InChI InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1
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Summary of Clinical Use Click here for help
Used clinically as a tool to diagnose asthma in a methacholine challenge test that causes bronchoconstriction, and in which asthmatics will react to lower doses of drug.
Mechanism Of Action and Pharmacodynamic Effects Click here for help
Mechanistically mimics the muscarinic actions of acetylcholine as a bronchoconstrictor.