| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220538
Max Phase: Preclinical
Molecular Formula: C25H24N8O
Molecular Weight: 452.52
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(Nc3ccccc3)n2)cc1
Standard InChI: InChI=1S/C25H24N8O/c1-18(34)28-22-14-12-20(13-15-22)17-27-33-25-31-23(26-16-19-8-4-2-5-9-19)30-24(32-25)29-21-10-6-3-7-11-21/h2-15,17H,16H2,1H3,(H,28,34)(H3,26,29,30,31,32,33)/b27-17+
Standard InChI Key: HVVTVVRGPXZFPU-WPWMEQJKSA-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: 452.52 | Molecular Weight (Monoisotopic): 452.2073 | AlogP: 4.63 | #Rotatable Bonds: 9 |
| Polar Surface Area: 116.22 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.27 | CX Basic pKa: 5.19 | CX LogP: 5.59 | CX LogD: 5.53 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.22 | Np Likeness Score: -1.45 |
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):