diflunisal   

GtoPdb Ligand ID: 7162

Synonyms: Dolobid®
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
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
SMILES / InChI / InChIKey
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)
InChI Key HUPFGZXOMWLGNK-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Ligand families/groups Non-steroidal anti-inflammatory ligands
Approved drug? Yes (FDA (1982))
IUPAC Name
5-(2,4-difluorophenyl)-2-hydroxybenzoic acid
International Nonproprietary Names
INN number INN
3774 diflunisal
Synonyms
Dolobid®
Database Links
CAS Registry No. 22494-42-4
ChEMBL Ligand CHEMBL898
DrugBank Ligand DB00861
DrugCentral Ligand 880
GtoPdb PubChem SID 178103737
PubChem CID 3059
RCSB PDB Ligand 1FL
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Wikipedia Diflunisal