| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220761
Max Phase: Preclinical
Molecular Formula: C20H20F3N5O
Molecular Weight: 403.41
Associated Items:
Representations
Canonical SMILES: CCCCc1nc(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)n[nH]1
Standard InChI: InChI=1S/C20H20F3N5O/c1-2-3-8-17-26-18(28-27-17)13-9-11-14(12-10-13)24-19(29)25-16-7-5-4-6-15(16)20(21,22)23/h4-7,9-12H,2-3,8H2,1H3,(H2,24,25,29)(H,26,27,28)
Standard InChI Key: CJFCUGBTBLZIIS-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: 403.41 | Molecular Weight (Monoisotopic): 403.1620 | AlogP: 5.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.74 | CX Basic pKa: 2.03 | CX LogP: 5.91 | CX LogD: 5.91 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -2.07 |
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):