compound 12 [PMID: 12723943]

Ligand id: 666

Name: compound 12 [PMID: 12723943]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 93.17
Molecular weight 579.33
XLogP 6.34
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-3-ylpiperazin-1-yl)phenyl]urea
Database Links
BindingDB Ligand 50127442
ChEBI CHEBI:178760
ChEMBL Ligand CHEMBL299164
PubChem CID 10281725
Search Google for chemical match using the InChIKey AIHOVEHIRAAXQV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AIHOVEHIRAAXQV
Search UniChem for chemical match using the InChIKey AIHOVEHIRAAXQV-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone AIHOVEHIRAAXQV