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ID: ALA4533504
Max Phase: Preclinical
Molecular Formula: C23H26FNO2S2
Molecular Weight: 431.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCSCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
Standard InChI: InChI=1S/C23H26FNO2S2/c1-4-13-28-14-12-19-15-23(18-8-10-22(11-9-18)29(3,26)27)25(17(19)2)21-7-5-6-20(24)16-21/h5-11,15-16H,4,12-14H2,1-3H3
Standard InChI Key: LMLALQZLGHMHLE-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclooxygenase-1 661 Activities
Cyclooxygenase-2 1939 Activities
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Rattus norvegicus 775804 Activities
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Mus musculus 284745 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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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: 431.60 | Molecular Weight (Monoisotopic): 431.1389 | AlogP: 5.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 39.07 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.62 | CX LogD: 5.62 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -1.60 |
References
| 1. Reale A, Brogi S, Chelini A, Paolino M, Di Capua A, Giuliani G, Cappelli A, Giorgi G, Chemi G, Grillo A, Valoti M, Sautebin L, Rossi A, Pace S, La Motta C, Di Cesare Mannelli L, Lucarini E, Ghelardini C, Anzini M.. (2019) Synthesis, biological evaluation and molecular modeling of novel selective COX-2 inhibitors: sulfide, sulfoxide, and sulfone derivatives of 1,5-diarylpyrrol-3-substituted scaffold., 27 (19): [PMID:31427145] [10.1016/j.bmc.2019.115045] |
Source
Source(1):