| Compound Information | SONAR Target prediction |
| Name: | Mesalamine |
| Unique Identifier: | Prest1250 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C7H7NO3 |
| Molecular Weight: | 146.08 g/mol |
| X log p: | 4.869 (online calculus) |
| Lipinksi Failures | 0 |
| TPSA | 17.07 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 4 |
| Rotatable Bond Count: | 1 |
| Canonical Smiles: | Nc1ccc(O)c(c1)C(O)=O |
| Generic_name: | Mesalamine |
| Chemical_iupac_name: | 5-amino-2-hydroxy-benzoic acid |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA450384 |
| Kegg_compound_id: | D00377 |
| Drugbank_id: | APRD01098 |
| Melting_point: | 283 oC |
| H2o_solubility: | 0.84 g/L at 20°C |
| Logp: | 1.012 |
| Cas_registry_number: | 89-57-6 |
| Mass_spectrum: | http://webbook.nist.gov/cgi/cbook.cgi?Spec=C89576&Index=0&Type=Mass&Large=on |
| Drug_category: | Anti-Inflammatory Agents, Non-Steroidal |
| Indication: | For the treatment of active ulcerative proctitis. |
| Pharmacology: | Sulfasalazine has been used in the treatment of ulcerative colitis for over 55 years. It is split by bacterial action in the colon into sulfapyridine (SP) and mesalamine (5-ASA). It is thought that the mesalamine component only is therapeutically active in ulcerative colitis. |
| Mechanism_of_action: | Although the mechanism of action of mesalamine (and sulfasalazine) is not fully understood, it appears to be topical rather than systemic. Mucosal production of arachidonic acid metabolites, both through the cyclooxygenase pathways, i.e., prostanoids, and through the lipoxygenase pathways, i.e., leukotrienes and hydroxyeicosatetraenoic acids, is increased in patients with chronic inflammatory bowel disease, and it is possible that mesalamine diminishes inflammation by blocking cyclooxygenase and inhibiting prostaglandin production in the colon. |
| Organisms_affected: | Humans and other mammals |
| Found: 3 nonactive as graph: single | with analogs | << Back 1 2 3 |
| Species: | 9606 |
| Condition: | TMPPre003 |
| Replicates: | 2 |
| Raw OD Value: r im | 10356.0000±0 |
| Normalized OD Score: sc h | 0.8697±0 |
| Z-Score: | -3.6237±0 |
| p-Value: | 0.000290418 |
| Z-Factor: | -3.83034 |
| Fitness Defect: | 8.1442 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 5 |
| 4075 | 5-amino-2-hydroxy-benzoic acid |
| 201587 | 5-amino-2-hydroxy-benzoic acid hydrochloride |
| 3015791 | sodium 5-amino-2-hydroxy-benzoate |
| 3317857 | 5-amino-2-hydroxy-benzoate |
| 3694047 | [(5-amino-2-hydroxy-phenyl)-hydroxy-methylidene]oxidanium |
| internal high similarity DBLink | Rows returned: 0 |
| active | Cluster 8873 | Additional Members: 5 | Rows returned: 1 |
| SPE00305025 | 0.511111111111111 |
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