Synonyms
Status
Molecule Category UNKNOWN
UNII SGW6W5758V

Structure

InChI Key AXMZZGKKZDJGAZ-UHFFFAOYSA-N
Smiles CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O
InChI
InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23NO3S
Molecular Weight 369.49
AlogP 3.56
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 54.45
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Inhibition of COX1 in mouse peritoneal macrophages Mus musculus 115.0 nM
Inhibition of COX2 in mouse peritoneal macrophages Mus musculus 18.0 nM
Antiinflammatory activity in rat assessed as inhibition of carrageenan induced paw edema at 10 mg/kg after 1 hr relative to control Rattus norvegicus 31.3 %
Antiinflammatory activity in rat assessed as inhibition of carrageenan induced paw edema at 10 mg/kg after 2 hrs relative to control Rattus norvegicus 39.5 %
Antiinflammatory activity in rat assessed as inhibition of carrageenan induced paw edema at 10 mg/kg after 3 hrs relative to control Rattus norvegicus 50.4 %
Antiinflammatory activity in rat assessed as inhibition of carrageenan induced paw edema at 10 mg/kg after 4 hrs relative to control Rattus norvegicus 50.4 %
Inhibition of calcimycin-induced COX-1 in peritoneal macrophage of C57BL/J6 mouse assessed as 6-Keto prostaglandin F1alpha formation preincubated for 1 hr followed by calcimycin challenge by radioimmunoassay Mus musculus 115.0 nM
Inhibition of LPS-induced COX-2 in peritoneal macrophage of C57BL/J6 mouse assessed as prostaglandin E2 formation preincubated for 1 hr followed by LPS challenge by radioimmunoassay Mus musculus 18.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL504535
DrugBank DB12354
DrugCentral 5250
FDA SRS SGW6W5758V
PubChem 11682175
SureChEMBL SCHEMBL3034253
ZINC ZINC000003938664