p38 MAP kinase inhibitor III   

GtoPdb Ligand ID: 6014

Synonyms: ML-3403 | ML3403
Compound class: Synthetic organic
Comment: This is compound 7e in [3].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 78.9
Molecular weight 404.15
XLogP 6.45
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CSc1nc(c([nH]1)c1ccc(cc1)F)c1ccnc(c1)NC(c1ccccc1)C
Isomeric SMILES CSc1nc(c([nH]1)c1ccc(cc1)F)c1ccnc(c1)NC(c1ccccc1)C
InChI InChI=1S/C23H21FN4S/c1-15(16-6-4-3-5-7-16)26-20-14-18(12-13-25-20)22-21(27-23(28-22)29-2)17-8-10-19(24)11-9-17/h3-15H,1-2H3,(H,25,26)(H,27,28)
InChI Key VXPWQNBKEIVYIS-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[5-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine
Synonyms
ML-3403 | ML3403
Database Links
CAS Registry No. 581098-48-8
ChEMBL Ligand CHEMBL111364
GtoPdb PubChem SID 178102636
PubChem CID 6419739
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Tocris
ML 3403
Cat. No. 4586