pexidartinib   Click here for help

GtoPdb Ligand ID: 8710

Synonyms: PLX-3397 | PLX3397 | Turalio®
Approved drug PDB Ligand
pexidartinib is an approved drug (FDA (2019))
Compound class: Synthetic organic
Comment: Pexidartinib is an orally available, multi-targeted inhibitor of the receptor tyrosine kinases, Fms-related tyrosine kinase 3 (FLT3), stem cell growth factor receptor (KIT) and colony stimulating factor 1 receptor (CSF1R), with potential antineoplastic activity [5]. Pexidartinib is compound P-0181 in patent US7893075 B2 [6].
It is active against wild type FLT3 and the FLT3 gatekeeper F691L resistance mutant, but its activity is vulnerable to mutations in the FLT3 activation loop [4].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 66.49
Molecular weight 417.1
XLogP 4.58
No. Lipinski's rules broken 0
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Canonical SMILES Clc1cnc2c(c1)c(c[nH]2)Cc1ccc(nc1)NCc1ccc(nc1)C(F)(F)F
Isomeric SMILES Clc1cnc2c(c1)c(c[nH]2)Cc1ccc(nc1)NCc1ccc(nc1)C(F)(F)F
InChI InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)
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Molecular structure representations generated using Open Babel