| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220534
Max Phase: Preclinical
Molecular Formula: C19H22N6O
Molecular Weight: 350.43
Associated Items:
Representations
Canonical SMILES: CCCCc1cn(-c2ccc(NC(=O)Nc3ccc(C)nc3)cc2)nn1
Standard InChI: InChI=1S/C19H22N6O/c1-3-4-5-17-13-25(24-23-17)18-10-8-15(9-11-18)21-19(26)22-16-7-6-14(2)20-12-16/h6-13H,3-5H2,1-2H3,(H2,21,22,26)
Standard InChI Key: XMGGVDLCELVVKS-UHFFFAOYSA-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: 350.43 | Molecular Weight (Monoisotopic): 350.1855 | AlogP: 3.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.75 | CX Basic pKa: 4.95 | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -2.10 |
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):