p38 MAP kinase inhibitor   

GtoPdb Ligand ID: 6013

Synonyms: compound 6 [PMID: 9873604] [2]
Compound class: Synthetic organic
Comment: Please note that ChEMBL represents this compound as a tautomer of our structure.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 50.16
Molecular weight 365.07
XLogP 5.05
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Fc1ccc(cc1)c1c([nH]n(c1=O)c1ccc(cc1)Cl)c1ccncc1
Isomeric SMILES Fc1ccc(cc1)c1c([nH]n(c1=O)c1ccc(cc1)Cl)c1ccncc1
InChI InChI=1S/C20H13ClFN3O/c21-15-3-7-17(8-4-15)25-20(26)18(13-1-5-16(22)6-2-13)19(24-25)14-9-11-23-12-10-14/h1-12,24H
InChI Key DZFBYHUKZSRPHU-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-(4-chlorophenyl)-4-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazol-3-one
Synonyms
compound 6 [PMID: 9873604] [2]
Comments
Please note that ChEMBL represents this compound as a tautomer of our structure.
Database Links
CAS Registry No. 219138-24-6
ChEMBL Ligand CHEMBL91730
GtoPdb PubChem SID 178102635
PubChem CID 4665
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