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)
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Molecular structure representations generated using Open Babel