| Trade Names: | |
| Synonyms: | |
| Status: | Approved (1992) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | M01AE12 |
| UNII: | MHJ80W9LRB |
Structure
| InChI Key | OFPXSFXSNFPTHF-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C18H15NO3 |
| Molecular Weight | 293.32 |
| AlogP | 4.03 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 5.0 |
| Polar Surface Area | 63.33 |
| Molecular species | ACID |
| Aromatic Rings | 3.0 |
| Heavy Atoms | 22.0 |
Pharmacology
| Primary Target | |
|---|---|
| COX-1 | |
| COX-2 |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Oxidoreductase
|
- | 110 | - | - | - | |
|
Enzyme
Protease
Serine protease
Serine protease SC clan
Serine protease S33 family
|
- | 35500 | - | - | - | |
|
Enzyme
|
- | 110 | - | - | - | |
|
Secreted protein
|
- | - | 640 | - | - | |
|
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | - | - | - | 323 | |
|
Transporter
Primary active transporter
ATP-binding cassette
ABCC subfamily
|
- | 12000 | - | - | - |
Indications
Related Entries
Scaffolds
Adverse Reactions
System Organ Classification (SOC)
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 21256-18-8 |
| ChEBI | 7822 |
| ChEMBL | CHEMBL1071 |
| DrugBank | DB00991 |
| DrugCentral | 2013 |
| EPA CompTox | DTXSID1045118 |
| FDA SRS | MHJ80W9LRB |
| Human Metabolome Database | HMDB0015126 |
| Guide to Pharmacology | 7252 |
| KEGG | C07356 |
| PharmGKB | PA450730 |
| PubChem | 4614 |
| SureChEMBL | SCHEMBL3286 |
| ZINC | ZINC000049643479 |
CONTENTS