compound 3 [PMID: 26191365]

Ligand id: 8936

Name: compound 3 [PMID: 26191365]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 59.97
Molecular weight 483.2
XLogP 2.78
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Database Links
GtoPdb PubChem SID 310264717
PubChem CID 117072547
Search Google for chemical match using the InChIKey QPXRZHIUNWUCFG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QPXRZHIUNWUCFG
Search UniChem for chemical match using the InChIKey QPXRZHIUNWUCFG-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone QPXRZHIUNWUCFG
Comments
Compound 3 [PMID: 26191365] is a highly selective, negative allosteric regulator of the protein kinase, p21 protein (Cdc42/Rac)-activated kinase 1 (PAK1) with favourable physicochemical properties [1]. Structurally the compound resembles the benzodiazepine core and was optimised from lead compounds discovered in a fragment-based screen to identify novel structural motifs inhibiting kinase activity. It binds to a site adjacent to the kinase's ATP binding site [1].