GSK583

Ligand id: 9134

Name: GSK583

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 96.12
Molecular weight 398.12
XLogP 4.41
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-(5-fluoro-1H-indazol-3-yl)-6-(2-methylpropane-2-sulfonyl)quinolin-4-amine
Synonyms
GSK'583
Comments
GSK583 is a potent and selective next generation inhibitor of receptor interacting serine/threonine kinase 2 (RIP2 kinase) [2]. It is compound 27 in [2] and compound 89 claimed in patent WO2011140442 [1]. GSK583 can be used as a tool compound to investigate the role played by RIP2 kinase in NOD1 and NOD2 mediated pathology.
Database Links
GtoPdb PubChem SID 315661219
PubChem CID 67469084
RCSB PDB Ligand 6GD
Search Google for chemical match using the InChIKey XLOGLWKOHPIJLV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XLOGLWKOHPIJLV
Search UniChem for chemical match using the InChIKey XLOGLWKOHPIJLV-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone XLOGLWKOHPIJLV
SynPHARM 83541 (in complex with receptor interacting serine/threonine kinase 2)