DIPYRONE

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Synonyms
Status
Molecule Category Mixture
UNII 934T64RMNJ
EPA CompTox DTXSID6044143

Structure

InChI Key UNZIDPIPYUMVPA-UHFFFAOYSA-M
Smiles Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.O.[Na+]
InChI
InChI=1S/C13H17N3O4S.Na.H2O/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;;/h4-8H,9H2,1-3H3,(H,18,19,20);;1H2/q;+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17N3O4S
Molecular Weight 311.36
AlogP 0.77
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 84.54
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Mechanism of Action Action Reference
Cyclooxygenase inhibitor INHIBITOR PubMed PubMed PubMed PubMed PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 33.5

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 62088
ChEMBL CHEMBL461522
DrugBank DB04817
DrugCentral 4659
FDA SRS 934T64RMNJ
Guide to Pharmacology 10608
PubChem 23674183
SureChEMBL SCHEMBL24997
ZINC ZINC000001782155
ChEBI 32169
ChEMBL CHEMBL3989803
FDA SRS 6429L0L52Y
KEGG C13229
PubChem 23674183
SureChEMBL SCHEMBL24995
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