| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220394
Max Phase: Preclinical
Molecular Formula: C19H17N3O4S
Molecular Weight: 383.43
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccccc1C(=O)Nc1nnc(-c2ccc(OC)cc2)s1
Standard InChI: InChI=1S/C19H17N3O4S/c1-3-26-18(24)15-7-5-4-6-14(15)16(23)20-19-22-21-17(27-19)12-8-10-13(25-2)11-9-12/h4-11H,3H2,1-2H3,(H,20,22,23)
Standard InChI Key: GTVCURWVNYROAI-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: 383.43 | Molecular Weight (Monoisotopic): 383.0940 | AlogP: 3.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.41 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.82 | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.62 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -1.59 |
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):