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ID: ALA4569026
Max Phase: Preclinical
Molecular Formula: C18H17F3N4O3S
Molecular Weight: 426.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOCc1cn(-c2cccc(S(=O)(=O)Nc3ccccc3C(F)(F)F)c2)nn1
Standard InChI: InChI=1S/C18H17F3N4O3S/c1-2-28-12-13-11-25(24-22-13)14-6-5-7-15(10-14)29(26,27)23-17-9-4-3-8-16(17)18(19,20)21/h3-11,23H,2,12H2,1H3
Standard InChI Key: DDHHTBRNFPVKDN-UHFFFAOYSA-N
Associated Targets(Human)
ATP-dependent RNA helicase DDX3X 438 Activities
Huh-7 12904 Activities
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Associated Targets(non-human)
West Nile virus 623 Activities
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dengue virus type 2 2400 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: 426.42 | Molecular Weight (Monoisotopic): 426.0973 | AlogP: 3.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.17 | CX Basic pKa: | CX LogP: 3.36 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -2.36 |
References
| 1. Brai A, Martelli F, Riva V, Garbelli A, Fazi R, Zamperini C, Pollutri A, Falsitta L, Ronzini S, Maccari L, Maga G, Giannecchini S, Botta M.. (2019) DDX3X Helicase Inhibitors as a New Strategy To Fight the West Nile Virus Infection., 62 (5): [PMID:30721061] [10.1021/acs.jmedchem.8b01403] |
| 2. Brai A, Boccuto A, Monti M, Marchi S, Vicenti I, Saladini F, Trivisani CI, Pollutri A, Trombetta CM, Montomoli E, Riva V, Garbelli A, Nola EM, Zazzi M, Maga G, Dreassi E, Botta M.. (2020) Exploring the Implication of DDX3X in DENV Infection: Discovery of the First-in-Class DDX3X Fluorescent Inhibitor., 11 (5): [PMID:32435411] [10.1021/acsmedchemlett.9b00681] |
Source
Source(1):