Structure

InChI Key UHYAQBLOGVNWNT-UHFFFAOYSA-M
Smiles COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1.O.O.O.[Na+]
InChI
InChI=1S/C19H16ClNO4.Na.3H2O/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;;;;/h3-9H,10H2,1-2H3,(H,22,23);;3*1H2/q;+1;;;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21ClNNaO7
Molecular Weight 433.82
AlogP 3.93
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 68.53
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

Mechanism of Action Action Reference
Cyclooxygenase inhibitor INHIBITOR FDA ISBN

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
ChEMBL CHEMBL3989410
FDA SRS 0IMX38M2GG
PubChem 23674731
SureChEMBL SCHEMBL3668911