compound 12 [PMID: 12723943]   

GtoPdb Ligand ID: 666

Compound class: Synthetic organic
2D Structure
Click here for structure editor
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 5.8
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCN1C(=O)C(NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2cccnc2)N=C(c2c1cccc2)C1CCCCC1
Isomeric SMILES CCCN1C(=O)C(NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2cccnc2)N=C(c2c1cccc2)C1CCCCC1
InChI InChI=1S/C34H41N7O2/c1-2-19-41-30-13-7-6-12-29(30)31(25-9-4-3-5-10-25)37-32(33(41)42)38-34(43)36-26-14-16-27(17-15-26)39-20-22-40(23-21-39)28-11-8-18-35-24-28/h6-8,11-18,24-25,32H,2-5,9-10,19-23H2,1H3,(H2,36,38,43)
InChI Key AIHOVEHIRAAXQV-UHFFFAOYSA-N
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
GtoPdb PubChem SID 135650120
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