diflunisal   Click here for help

GtoPdb Ligand ID: 7162

Synonyms: Dolobid®
Approved drug PDB Ligand Immunopharmacology Ligand
diflunisal is an approved drug (FDA (1982))
Compound class: Synthetic organic
Comment: Diflunisal is a nonsteroidal anti-inflammatory drug (NSAID)
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 57.53
Molecular weight 250.04
XLogP 3.92
No. Lipinski's rules broken 0
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Canonical SMILES Fc1ccc(c(c1)F)c1ccc(c(c1)C(=O)O)O
Isomeric SMILES Fc1ccc(c(c1)F)c1ccc(c(c1)C(=O)O)O
InChI InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
Bioactivity Comments
We have been unable to find affinity data for this drug to substantiate its MMOA and have therefore not tagged a primary drug target.
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
dihydrofolate reductase Hs Inhibitor Inhibition 4.5 pKi - 1
pKi 4.5 (Ki 3.4x10-5 M) This is well below the peak plasma diflunisal levels reached at typical clinically administered doses. [1]