| Trade Names: | |
| Synonyms: | |
| Status: | Approved (1967) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | M01AG01 |
| UNII: | 367589PJ2C |
| InChI Key | HYYBABOKPJLUIN-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
| Property Name | Value |
|---|---|
| Molecular Formula | C15H15NO2 |
| Molecular Weight | 241.29 |
| AlogP | 3.75 |
| Hydrogen Bond Acceptor | 2.0 |
| Hydrogen Bond Donor | 2.0 |
| Number of Rotational Bond | 3.0 |
| Polar Surface Area | 49.33 |
| Molecular species | ACID |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 18.0 |
| Primary Target | |
|---|---|
| COX-1 | |
| COX-2 |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Hydrolase
|
- | 6120 | - | - | - | |
|
Enzyme
Oxidoreductase
|
- | 980-2210 | - | 220 | - | |
|
Enzyme
Phosphodiesterase
Phosphodiesterase 4
Phosphodiesterase 4B
|
- | - | - | - | 39 | |
|
Enzyme
Phosphodiesterase
Phosphodiesterase 4
Phosphodiesterase 4D
|
- | - | - | - | 36 | |
|
Enzyme
Protease
Serine protease
Serine protease PA clan
Serine protease S1A subfamily
|
- | - | - | - | 41 | |
|
Enzyme
|
- | 980-2210 | - | 220 | 36 | |
|
Ion channel
Voltage-gated ion channel
Transient receptor potential channel
|
16000-61000 | - | - | - | - | |
|
Secreted protein
|
- | - | - | - | 93 | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | - | - | - | 63 | |
|
Transporter
Primary active transporter
ATP-binding cassette
ABCB subfamily
|
- | 57000 | - | - | - | |
|
Unclassified protein
|
- | 25000 | - | - | - |
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Hemorrhage | 3 | D006470 | ClinicalTrials |
| Pain | 2 | D010146 | ClinicalTrials |
| Diabetes Mellitus | 1 | D003920 | ClinicalTrials |
| Resources | Reference |
|---|---|
| CAS NUMBER | 61-68-7 |
| ChEBI | 6717 |
| ChEMBL | CHEMBL686 |
| DrugBank | DB00784 |
| DrugCentral | 1663 |
| EPA CompTox | DTXSID5023243 |
| FDA SRS | 367589PJ2C |
| Human Metabolome Database | HMDB0014922 |
| Guide to Pharmacology | 2593 |
| KEGG | C02168 |
| PDB | ID8 |
| PharmGKB | PA450347 |
| PubChem | 4044 |
| SureChEMBL | SCHEMBL3544 |
| ZINC | ZINC000000020241 |