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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10527 neflamapimod
Synonyms Click here for help
VD-31745 | VRT-031745 | VX 745 | VX-745
Database Links Click here for help
CAS Registry No. 209410-46-8
ChEMBL Ligand CHEMBL119385
GtoPdb PubChem SID 178102345
PubChem CID 3038525
RCSB PDB Ligand 52P
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SynPHARM 81051 (in complex with mitogen-activated protein kinase 14)
UniChem Compound Search for chemical match using the InChIKey VEPKQEUBKLEPRA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey VEPKQEUBKLEPRA-UHFFFAOYSA-N

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VX 745 (links to external site)
Cat. No. 3915