| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220798
Max Phase: Preclinical
Molecular Formula: C19H20FN5O
Molecular Weight: 353.40
Associated Items:
Representations
Canonical SMILES: CC(C)Cc1cn(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)nn1
Standard InChI: InChI=1S/C19H20FN5O/c1-13(2)10-17-12-25(24-23-17)18-8-6-15(7-9-18)21-19(26)22-16-5-3-4-14(20)11-16/h3-9,11-13H,10H2,1-2H3,(H2,21,22,26)
Standard InChI Key: FIMPUOYMGNDOMM-UHFFFAOYSA-N
Associated Targets(Human)
ATP-dependent RNA helicase DDX3X 438 Activities
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 |
|---|
Properties
| Molecular Weight: 353.40 | Molecular Weight (Monoisotopic): 353.1652 | AlogP: 4.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.43 | CX Basic pKa: 0.24 | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -2.23 |
References
| 1. Brai A, Trivisani CI, Poggialini F, Pasqualini C, Vagaggini C, Dreassi E.. (2022) DEAD-Box Helicase DDX3X as a Host Target against Emerging Viruses: New Insights for Medicinal Chemical Approaches., 65 (15.0): [PMID:35899912] [10.1021/acs.jmedchem.2c00755] |
Source
Source(1):