| Compound Information | SONAR Target prediction |
| Name: | ROFECOXIB |
| Unique Identifier: | SPE01504235 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | |
| Molecular Weight: | 300.246 g/mol |
| X log p: | 17.839 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 68.82 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 4 |
| Rotatable Bond Count: | 3 |
| Canonical Smiles: | CS(=O)(=O)c1ccc(cc1)C1COC(=O)C=1c1ccccc1 |
| Source: | synthetic |
| Therapeutics: | COX2 inhibitor, antiinflammatory, antiarthritic |
| Generic_name: | Rofecoxib |
| Chemical_iupac_name: | 4-(4-methylsulfonylphenyl)-3-phenyl-5H-furan-2-one |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA451268 |
| Kegg_compound_id: | C07590 |
| Drugbank_id: | APRD00151 |
| H2o_solubility: | Insoluble |
| Logp: | 3.019 |
| Cas_registry_number: | 162011-90-7 |
| Drug_category: | Anti-Inflammatory Agents, Non-Steroidal; Cyclooxygenase Inhibitors; ATC:M01AH02 |
| Indication: | For the treatment of osteoarthritis, acute pain in adults and menstrual pain. |
| Pharmacology: | Rofecoxib, a selective cyclooxygenase-2 (COX-2) inhibitor, is classified as a nonsteroidal anti-inflammatory drug (NSAID). Rofecoxib is used for its anti-inflammatory, analgesic, and antipyretic activities in the management of osteoarthritis (OA) and for the treatment of dysmenorrhea or acute pain. Unlike celecoxib, rofecoxib lacks a sulfonamide chain and does not require CYP450 enzymes for metabolism. |
| Mechanism_of_action: | Both COX-1 and COX-2 catalyze the conversion of arachidonic acid to prostaglandin (PG) H2, the precursor of PGs and thromboxane. Rofecoxib selectively inhibits the cyclooxygenase-2 (COX-2) enzyme, important for the mediation of inflammation and pain. Unlike non-selective NSAIDs, rofecoxib does not inhibit platelet aggregation. |
| Organisms_affected: | Humans and other mammals |
| Found: 205 nonactive as graph: single | with analogs | 1 2 3 4 5 6 7 8 9 10 Next >> [205] |
| Species: | 4932 |
| Condition: | BCK1 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.9090±0.0506288 |
| Normalized OD Score: sc h | 0.9801±0.028783 |
| Z-Score: | -0.9623±0.545455 |
| p-Value: | 0.370914 |
| Z-Factor: | -2.36254 |
| Fitness Defect: | 0.9918 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 4 |
| 5090 | 4-(4-methylsulfonylphenyl)-3-phenyl-5H-furan-2-one |
| 6426687 | 4-(4-methylsulfonylphenyl)-3-phenyl-5H-furan-2-one |
| 6426688 | 4-(4-methylsulfonylphenyl)-3-phenyl-5H-furan-2-one |
| 6914085 | 4-(4-methylsulfonylphenyl)-3-phenyl-5H-furan-2-one |
| internal high similarity DBLink | Rows returned: 0 |
| active | Cluster 3607 | Additional Members: 2 | Rows returned: 0 |
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