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
1. Pei XF, Gupta TH, Badio B, Padgett WL, Daly JW. (1998)
6beta-Acetoxynortropane: a potent muscarinic agonist with apparent selectivity toward M2-receptors.
J Med Chem, 41 (12): 2047-55. [PMID:9622546]
2. Richards MH, van Giersbergen PL. (1995)
Human muscarinic receptors expressed in A9L and CHO cells: activation by full and partial agonists.
Br J Pharmacol, 114 (6): 1241-9. [PMID:7620715]