GAT100

Ligand id: 9237

Name: GAT100

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 97.22
Molecular weight 432.2
XLogP 5.03
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-Ethyl-5-isothiocyanato-N-[4-(piperidin-1-yl)phenethyl]-1H-indole-2-carboxamide
Synonyms
5-(cyanosulfanyl)-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide
Database Links
PubChem CID 117923261
Search Google for chemical match using the InChIKey OZEQTGDZTPJNAR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OZEQTGDZTPJNAR
Search UniChem for chemical match using the InChIKey OZEQTGDZTPJNAR-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone OZEQTGDZTPJNAR
Comments
GAT100 is a potent negative allosteric modulator (NAM) of the cannabinoid CB1 receptor, which exhibits irreversible binding [2-3]. GAT100 can be utilised as a covalent probe for mapping structure-function characteristics, which define the druggable CB1 receptor allosteric binding site. GAT100 is one of the compounds claimed in patent WO2015027160 [1].