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
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.
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