PARECOXIB SODIUM

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Salt-form
UNII EB87433V6F
EPA CompTox DTXSID6048670
Parent Compound: PARECOXIB

Structure

InChI Key HQPVVKXJNZEAFW-UHFFFAOYSA-M
Smiles CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1.[Na+]
InChI
InChI=1S/C19H18N2O4S.Na/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15;/h4-12H,3H2,1-2H3,(H,21,22);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H17N2NaO4S
Molecular Weight 392.41
AlogP 3.53
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 89.27
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Cyclooxygenase-2 inhibitor INHIBITOR PubChem PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 32.6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 32.6-98

Target Conservation

Protein: Cyclooxygenase-2
Description: Prostaglandin G/H synthase 2
Organism : Homo sapiens
P35354 ENSG00000073756

Cross References

Resources Reference
ChEMBL CHEMBL296913
FDA SRS EB87433V6F
PubChem 15895902
SureChEMBL SCHEMBL117192
CONTENTS