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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View more information in the IUPHAR Pharmacology Education Project: diflunisal

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)
1. Duff MR Jr, Gabel SA, Pedersen LC, DeRose EF, Krahn JM, Howell EE, London RE. (2020)
The Structural Basis for Nonsteroidal Anti-Inflammatory Drug Inhibition of Human Dihydrofolate Reductase.
Journal of Medicinal Chemistry, [Epub ahead of print]. DOI: 10.1021/acs.jmedchem.0c00546