| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5221124
Max Phase: Preclinical
Molecular Formula: C22H19N7O2
Molecular Weight: 413.44
Associated Items:
Representations
Canonical SMILES: Oc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(O)c1
Standard InChI: InChI=1S/C22H19N7O2/c30-18-12-11-15(19(31)13-18)14-23-29-22-27-20(24-16-7-3-1-4-8-16)26-21(28-22)25-17-9-5-2-6-10-17/h1-14,30-31H,(H3,24,25,26,27,28,29)/b23-14+
Standard InChI Key: PAVYNXVAYPYRFY-OEAKJJBVSA-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: 413.44 | Molecular Weight (Monoisotopic): 413.1600 | AlogP: 4.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.58 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.63 | CX Basic pKa: 3.82 | CX LogP: 5.99 | CX LogD: 5.96 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.23 | Np Likeness Score: -0.71 |
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):