GKT136901   Click here for help

GtoPdb Ligand ID: 9935

Synonyms: compound 67 [PMID: 20942471] | GKT 136901 | GKT-136901
Compound class: Synthetic organic
Comment: GKT136901 was identified as a lead compound in a high-throughput screening and medicinal chemistry campaign that was designed to identify novel NOX4-selective inhibitors [1]. It is an orally active compound that is suitable for investigating the preclinical potential of NOX4 inhibitors for the treatment of fibrotic diseases and cancers in which NOX4 activity has been implicated.
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 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 72.16
Molecular weight 366.09
XLogP 3.78
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES Clc1ccccc1n1[nH]c2c(c1=O)c(C)n(c(=O)c2)Cc1ccccn1
Isomeric SMILES Clc1ccccc1n1[nH]c2c(c1=O)c(C)n(c(=O)c2)Cc1ccccn1
InChI InChI=1S/C19H15ClN4O2/c1-12-18-15(10-17(25)23(12)11-13-6-4-5-9-21-13)22-24(19(18)26)16-8-3-2-7-14(16)20/h2-10,22H,11H2,1H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 67 [PMID: 20942471] | GKT 136901 | GKT-136901
Database Links Click here for help
BindingDB Ligand 50330722
CAS Registry No. 955272-06-7 (source: PubChem)
ChEMBL Ligand CHEMBL1276946
GtoPdb PubChem SID 363894229
PubChem CID 17027464
Search Google for chemical match using the InChIKey DNKYHHFCPXKFIY-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DNKYHHFCPXKFIY
UniChem Compound Search for chemical match using the InChIKey DNKYHHFCPXKFIY-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey DNKYHHFCPXKFIY-UHFFFAOYSA-N