| Trade Names: | |
| Synonyms: | |
| Status: | Approved (1991) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | M01AB08 |
| UNII: | 2M36281008 |
Structure
| InChI Key | NNYBQONXHNTVIJ-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C17H21NO3 |
| Molecular Weight | 287.36 |
| AlogP | 3.38 |
| Hydrogen Bond Acceptor | 2.0 |
| Hydrogen Bond Donor | 2.0 |
| Number of Rotational Bond | 4.0 |
| Polar Surface Area | 62.32 |
| Molecular species | ACID |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 21.0 |
Pharmacology
| Action | Mechanism of Action | Reference |
|---|---|---|
| INHIBITOR | Cyclooxygenase-2 inhibitor | PubMed |
| Primary Target | |
|---|---|
| COX-2 |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Oxidoreductase
|
- | 10300 | - | - | 9 | |
|
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Monoamine receptor
Dopamine receptor
|
- | - | - | - | ||
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | - | - | - | 104 |
Metabolites
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Pain | 3 | D010146 | ClinicalTrials |
| Muscular Diseases | 3 | D009135 | ClinicalTrials |
| Colorectal Neoplasms | 3 | D015179 | ClinicalTrials |
| Sprains and Strains | 3 | D013180 | ClinicalTrials |
| Pancreatic Neoplasms | 2 | D010190 | ClinicalTrials |
| Carcinoma, Hepatocellular | 2 | D006528 | ClinicalTrials |
| Lecithin Cholesterol Acyltransferase Deficiency | 1 | D007863 | ClinicalTrials |
Related Entries
Scaffolds
Side Effects from Label
Side Effects (PT)
| Side effects | Relative Frequency (%) | Labels | |
|---|---|---|---|
| Gastrointestinal disorders Dyspepsia | 10.0 |
Adverse Reactions
System Organ Classification (SOC)
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 41340-25-4 |
| ChEBI | 4909 |
| ChEMBL | CHEMBL622 |
| DrugBank | DB00749 |
| DrugCentral | 1103 |
| EPA CompTox | DTXSID9020615 |
| FDA SRS | 2M36281008 |
| Human Metabolome Database | HMDB0014887 |
| Guide to Pharmacology | 7185 |
| KEGG | C06991 |
| PharmGKB | PA449550 |
| PubChem | 3308 |
| SureChEMBL | SCHEMBL3903 |
| ZINC | ZINC00057313 |
CONTENTS