DIPYRONE

Search structure
Synonyms:
Status: Approved Withdrawn (1975)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 6429L0L52Y

Structure
InChI Key LVWZTYCIRDMTEY-UHFFFAOYSA-N
Smile Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C
InChI
InChI=1S/C13H17N3O4S/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)

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

Action Mechanism of Action Reference
INHIBITOR Cyclooxygenase inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 12.53

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Gastroenteritis 3 D005759 ClinicalTrials
Sepsis 3 D018805 ClinicalTrials
Migraine Disorders 3 D008881 ClinicalTrials
Chronic Pain 2 D059350 ClinicalTrials

Cross References

Resources Reference
ChEBI 62088
ChEMBL CHEMBL3989803
EPA CompTox DTXSID10110043
FDA SRS 6429L0L52Y
KEGG C13229
PubChem 3111
SureChEMBL SCHEMBL24997
ChEBI 62088
ChEMBL CHEMBL461522
DrugBank DB04817
DrugCentral 4659
EPA CompTox DTXSID6044143
FDA SRS 6429L0L52Y
Guide to Pharmacology 10608
PubChem 3111
SureChEMBL SCHEMBL24997
ZINC ZINC000001782155
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