compound 2 [PMID: 3351860]

Ligand id: 8807

Name: compound 2 [PMID: 3351860]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 0
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 3.88
Molecular weight 246.13
XLogP 7.99
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
1-methyl-4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium
Database Links
ChEMBL Ligand CHEMBL106212
GtoPdb PubChem SID 252827465
PubChem CID 5758582
Search Google for chemical match using the InChIKey FJFKCRZPKGCGJE-MDZDMXLPSA-N
Search Google for chemicals with the same backbone FJFKCRZPKGCGJE
Search UniChem for chemical match using the InChIKey FJFKCRZPKGCGJE-MDZDMXLPSA-N
Search UniChem for chemicals with the same backbone FJFKCRZPKGCGJE
Comments
Compound 2 is one of a series of compounds investigated as inhibitors of choline O-acetyltransferase (CHAT, a.k.a. choline acetyltransferase) [1], in the search for compounds with the ability to provide protection against nerve agent poisoning.