CE-326597

Ligand id: 9055

Name: CE-326597

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 87.12
Molecular weight 594.27
XLogP 9.86
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-benzyl-2-[(4S)-4-(1H-indol-3-ylmethyl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide
Synonyms
compound 4a [PMID: 20851601] [2]
Database Links
BindingDB Ligand 50329179
CAS Registry No. 870615-40-0 (source: PubChem)
ChEMBL Ligand CHEMBL1269258
GtoPdb PubChem SID 315661140
PubChem CID 52949124
Search Google for chemical match using the InChIKey UBNMGTSDHSQBEL-PMERELPUSA-N
Search Google for chemicals with the same backbone UBNMGTSDHSQBEL
Search UniChem for chemical match using the InChIKey UBNMGTSDHSQBEL-PMERELPUSA-N
Search UniChem for chemicals with the same backbone UBNMGTSDHSQBEL
Comments
CE-326597 is an an orally active, gut-selective cholecystokinin (CCK) type A receptor (CCKAR) agonist, developed for its anti-obesity potential [1-2].