compound 12 [PMID: 22521646]   Click here for help

GtoPdb Ligand ID: 8125

Compound class: Synthetic organic
Comment: Compound 12 is a p38α (MAPK14) inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 59.29
Molecular weight 364.17
XLogP 5.69
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Fc1cc(cc(c1C)c1ccn2c(c1)nnc2C1(C)CC1)C(=O)NC1CC1
Isomeric SMILES Fc1cc(cc(c1C)c1ccn2c(c1)nnc2C1(C)CC1)C(=O)NC1CC1
InChI InChI=1S/C21H21FN4O/c1-12-16(9-14(10-17(12)22)19(27)23-15-3-4-15)13-5-8-26-18(11-13)24-25-20(26)21(2)6-7-21/h5,8-11,15H,3-4,6-7H2,1-2H3,(H,23,27)
InChI Key REGFSKAVJRCHTE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-cyclopropyl-3-fluoro-4-methyl-5-[3-(1-methylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]benzamide
Database Links Click here for help
BindingDB Ligand 50420761
ChEMBL Ligand CHEMBL2087507
GtoPdb PubChem SID 249565805
PubChem CID 25060878
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