Structure

InChI Key ZRVUJXDFFKFLMG-UHFFFAOYSA-N
Smiles Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
InChI
InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13N3O4S2
Molecular Weight 351.41
AlogP 1.95
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 99.6
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Mechanism of Action Action Reference
Cyclooxygenase-2 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 151.36-700 - - -7-77
Epigenetic regulator Writer Protein methyltransferase SET domain
- - - - 18-29
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cercopithecidae
- 160 - - -7-77
Homo sapiens
- 330-700 - - 18-56
Mus musculus
- 151.36 - - -
Rattus norvegicus
- - - - 20.8-61.88

Target Conservation

Protein: Cyclooxygenase-2

Description: Prostaglandin G/H synthase 2

Organism : Homo sapiens

P35354 ENSG00000073756

Related Entries

Environmental Exposure

Countries
Czech Republic
Slovakia

Cross References

Resources Reference
ChEBI 6741
ChEMBL CHEMBL599
DrugBank DB00814
DrugCentral 1676
FDA SRS VG2QF83CGL
Human Metabolome Database HMDB0014952
Guide to Pharmacology 7220
KEGG C08169
PDB MXM
PubChem 54677470
SureChEMBL SCHEMBL23589638
ZINC ZINC000013129998