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