DIFLUNISAL

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC N02BA11
UNII 7C546U4DEN
EPA CompTox DTXSID5022932

Structure

InChI Key HUPFGZXOMWLGNK-UHFFFAOYSA-N
Smiles O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H8F2O3
Molecular Weight 250.2
AlogP 3.04
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 57.53
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 18.0

Metabolites Network

visNetwork

Pharmacology

Mechanism of Action Action Reference
Cyclooxygenase inhibitor INHIBITOR PubMed PubMed PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- - - - 13
Secreted protein
- - 75-580 - 98
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 87.47-201.02
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 87.47-201.02
Homo sapiens
- - 75-580 - 85-98
Mus musculus
- - - - 8.33-39.85
unidentified
- - - - 13

Target Conservation

Protein: Cyclooxygenase
Description: Prostaglandin G/H synthase 1
Organism : Homo sapiens
P23219 ENSG00000095303
Protein: Cyclooxygenase
Description: Prostaglandin G/H synthase 2
Organism : Homo sapiens
P35354 ENSG00000073756

Cross References

Resources Reference
ChEBI 39669
ChEMBL CHEMBL898
DrugBank DB00861
DrugCentral 880
FDA SRS 7C546U4DEN
Human Metabolome Database HMDB0014999
Guide to Pharmacology 7162
KEGG C01691
PDB 1FL
PharmGKB PA449313
PubChem 3059
SureChEMBL SCHEMBL4337
ZINC ZINC000000020243
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