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
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1986))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
3161 methacholine chloride
Synonyms Click here for help
methacholine bromide | Provocholine®
Database Links Click here for help
Specialist databases
GPCRdb Ligand methacholine
Other databases
CAS Registry No. 55-92-5 (source: SciFinder)
DrugBank Ligand DB06709
DrugCentral Ligand 1726
GtoPdb PubChem SID 178104010
PubChem CID 1993
Search Google for chemical match using the InChIKey NZWOPGCLSHLLPA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NZWOPGCLSHLLPA
Search PubMed clinical trials methacholine chloride
Search PubMed titles methacholine chloride
Search PubMed titles/abstracts methacholine chloride
UniChem Compound Search for chemical match using the InChIKey NZWOPGCLSHLLPA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NZWOPGCLSHLLPA-UHFFFAOYSA-N
Wikipedia Methacholine