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].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
SMILES / InChI / InChIKey
Click here for help
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
InChI Key VEPKQEUBKLEPRA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfanylpyridazino[6,1-f]pyrimidin-6-one
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
Search Google for chemical match using the InChIKey VEPKQEUBKLEPRA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VEPKQEUBKLEPRA
Search PubMed clinical trials neflamapimod
Search PubMed titles neflamapimod
Search PubMed titles/abstracts neflamapimod
Search UniChem for chemical match using the InChIKey VEPKQEUBKLEPRA-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone VEPKQEUBKLEPRA
SynPHARM 81051 (in complex with mitogen-activated protein kinase 14)

Product suppliers

View disclaimer

Tocris
VX 745
Cat. No. 3915