| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5195567
Max Phase: Preclinical
Molecular Formula: C22H25NO3S2
Molecular Weight: 415.58
Associated Items:
Representations
Canonical SMILES: Cc1c(CCSCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
Standard InChI: InChI=1S/C22H25NO3S2/c1-17-19(12-14-27-15-13-24)16-22(23(17)20-6-4-3-5-7-20)18-8-10-21(11-9-18)28(2,25)26/h3-11,16,24H,12-15H2,1-2H3
Standard InChI Key: QGSXSICJBHJXJF-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclooxygenase-1 661 Activities
Cyclooxygenase-2 1939 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 415.58 | Molecular Weight (Monoisotopic): 415.1276 | AlogP: 4.12 | #Rotatable Bonds: 8 |
| Polar Surface Area: 59.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -1.12 |
References
| 1. Saletti M, Maramai S, Reale A, Paolino M, Brogi S, Di Capua A, Cappelli A, Giorgi G, D'Avino D, Rossi A, Ghelardini C, Di Cesare Mannelli L, Sardella R, Carotti A, Woelkart G, Klösch B, Bigogno C, Dondio G, Anzini M.. (2022) Novel analgesic/anti-inflammatory agents: 1,5-Diarylpyrrole nitrooxyethyl sulfides and related compounds as Cyclooxygenase-2 inhibitors containing a nitric oxide donor moiety endowed with vasorelaxant properties., 241 [PMID:35932568] [10.1016/j.ejmech.2022.114615] |
Source
Source(1):