PLX5622   Click here for help

GtoPdb Ligand ID: 9105

Synonyms: PLX 5622 | PLX-5622
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: PLX5622 is an orally available and highly selective kinase inhibitor targeting CSF1R (FMS) kinase and other Type III receptor tyrosine kinases. It is being investigated for its anti-inflammatory effects in autoimmune diseases, in the first instance rheumatoid arthritis (RA).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 70.37
Molecular weight 395.41
XLogP 0.87
No. Lipinski's rules broken 0
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Canonical SMILES CC1=CC2=C(N=C1)NC=C2CC3=CC=C(NCC4=C(N=CC(=C4)F)OC)N=C3F
Isomeric SMILES CC1=CC2=C(NC=C2CC3=C(N=C(C=C3)NCC4=C(N=CC(=C4)F)OC)F)N=C1
InChI InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
PLX 5622 | PLX-5622
Database Links Click here for help
BindingDB Ligand 174948
ChEMBL Ligand CHEMBL3639728
GtoPdb PubChem SID 315661190
PubChem CID 52936034
RCSB PDB Ligand 622
Search Google for chemical match using the InChIKey NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NSMOZFXKTHCPTQ
UniChem Compound Search for chemical match using the InChIKey NSMOZFXKTHCPTQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NSMOZFXKTHCPTQ-UHFFFAOYSA-N