| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5220373
Max Phase: Preclinical
Molecular Formula: C24H22N8O
Molecular Weight: 438.50
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1
Standard InChI: InChI=1S/C24H22N8O/c1-17(33)26-21-14-12-18(13-15-21)16-25-32-24-30-22(27-19-8-4-2-5-9-19)29-23(31-24)28-20-10-6-3-7-11-20/h2-16H,1H3,(H,26,33)(H3,27,28,29,30,31,32)/b25-16+
Standard InChI Key: YFUYPNOVLVHURP-PCLIKHOPSA-N
Associated Targets(Human)
ATP-dependent RNA helicase DDX3X 438 Activities
HeLa 62764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 438.50 | Molecular Weight (Monoisotopic): 438.1917 | AlogP: 4.76 | #Rotatable Bonds: 8 |
| 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: 11.20 | CX Basic pKa: 4.19 | CX LogP: 5.84 | CX LogD: 5.83 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.23 | Np Likeness Score: -1.25 |
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):