neflamapimod   Click here for help

GtoPdb Ligand ID: 5719

Synonyms: VD-31745 | VRT-031745 | VX 745 | VX-745
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Neflamapimod (VX-745) is an ATP-competitive inhibitor of mitogen-activated protein kinase p38α [4,6] that was originally assessed in preclinical investigations for antiarthritic/antiinflammatory activity. More recently the compound is being repurposed since the p38α mechanism may modulate Alzheimer's specific inflammatory processes [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 72.56
Molecular weight 434.98
XLogP 7.47
No. Lipinski's rules broken 1
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Canonical SMILES Fc1ccc(c(c1)F)Sc1ccc2n(n1)cnc(=O)c2c1c(Cl)cccc1Cl
Isomeric SMILES Fc1ccc(c(c1)F)Sc1ccc2n(n1)cnc(=O)c2c1c(Cl)cccc1Cl
InChI InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
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Molecular structure representations generated using Open Babel