Trade Names | |
Synonyms | |
Status | |
Molecule Category | Free-form |
ATC | M01AC06 |
UNII | VG2QF83CGL |
EPA CompTox | DTXSID1020803 |
InChI Key | ZRVUJXDFFKFLMG-UHFFFAOYSA-N | |
---|---|---|
Smiles | ||
InChI |
|
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 |
Mechanism of Action | Action | Reference | |
---|---|---|---|
Cyclooxygenase-2 inhibitor | INHIBITOR | PubMed |
Protein: Cyclooxygenase-2 Description: Prostaglandin G/H synthase 2 Organism : Homo sapiens P35354 ENSG00000073756 |
||||
Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | ||
---|---|---|---|---|---|---|---|
Enzyme
Oxidoreductase
|
- | 1400-85800 | - | - | -7-39 | ||
Epigenetic regulator
Writer
Protein methyltransferase
SET domain
|
- | - | - | - | 18-29 | ||
Transporter
Primary active transporter
ATP-binding cassette
ABCB subfamily
|
- | 77500 | - | - | - |
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 |