| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220543
Max Phase: Preclinical
Molecular Formula: C22H25N9O2
Molecular Weight: 447.50
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(NN3CCOCC3)n2)cc1
Standard InChI: InChI=1S/C22H25N9O2/c1-16(32)24-19-9-7-17(8-10-19)15-23-29-21-26-20(25-18-5-3-2-4-6-18)27-22(28-21)30-31-11-13-33-14-12-31/h2-10,15H,11-14H2,1H3,(H,24,32)(H3,25,26,27,28,29,30)/b23-15+
Standard InChI Key: ZVLRJCSUOKVMQL-HZHRSRAPSA-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: 447.50 | Molecular Weight (Monoisotopic): 447.2131 | AlogP: 2.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 128.69 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.95 | CX Basic pKa: 15.34 | CX LogP: 0.18 | CX LogD: 0.54 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: -1.56 |
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):