compound 87 [PMID: 20942471]   Click here for help

GtoPdb Ligand ID: 9934

Compound class: Synthetic organic
Comment: This is one of a series of compounds identified in a medicinal chemistry campaign designed to discover drug-like inhibitors of NADPH oxidase isoform 4 (NOX4) [2]. This compound, 87, is a nanomolar inhibitor of NOX-driven reactive oxygen species (ROS) production in cell free assays. It is orally active, and is suitable for in vivo studies.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 93.22
Molecular weight 489.17
XLogP 3.46
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CN(Cc1n(Cc2ccn(n2)C)c(=O)cc2c1c(=O)n([nH]2)c1ccccc1Cl)Cc1cccnc1
Isomeric SMILES CN(Cc1n(Cc2ccn(n2)C)c(=O)cc2c1c(=O)n([nH]2)c1ccccc1Cl)Cc1cccnc1
InChI InChI=1S/C25H24ClN7O2/c1-30(14-17-6-5-10-27-13-17)16-22-24-20(12-23(34)32(22)15-18-9-11-31(2)28-18)29-33(25(24)35)21-8-4-3-7-19(21)26/h3-13,29H,14-16H2,1-2H3