| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220346
Max Phase: Preclinical
Molecular Formula: C20H24N8O
Molecular Weight: 392.47
Associated Items:
Representations
Canonical SMILES: CCN(CC)Nc1nc(N/N=C/c2ccccc2O)nc(Nc2ccccc2)n1
Standard InChI: InChI=1S/C20H24N8O/c1-3-28(4-2)27-20-24-18(22-16-11-6-5-7-12-16)23-19(25-20)26-21-14-15-10-8-9-13-17(15)29/h5-14,29H,3-4H2,1-2H3,(H3,22,23,24,25,26,27)/b21-14+
Standard InChI Key: SXMXTPMUWSXQGV-KGENOOAVSA-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: 392.47 | Molecular Weight (Monoisotopic): 392.2073 | AlogP: 3.44 | #Rotatable Bonds: 9 |
| Polar Surface Area: 110.59 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.81 | CX Basic pKa: 15.47 | CX LogP: 2.08 | CX LogD: 1.83 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.32 | Np Likeness Score: -1.08 |
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):