| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219442
Max Phase: Preclinical
Molecular Formula: C20H15N3O6S2
Molecular Weight: 457.49
Associated Items:
Representations
Canonical SMILES: O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C20H15N3O6S2/c24-18(21-13-3-1-2-4-14(13)23(26)27)7-8-22-19(25)17(31-20(22)30)10-12-5-6-15-16(9-12)29-11-28-15/h1-6,9-10H,7-8,11H2,(H,21,24)/b17-10-
Standard InChI Key: PQYCJMQKTKIYDO-YVLHZVERSA-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: 457.49 | Molecular Weight (Monoisotopic): 457.0402 | AlogP: 3.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.01 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.07 | CX Basic pKa: | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.30 | Np Likeness Score: -1.90 |
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):