| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220814
Max Phase: Preclinical
Molecular Formula: C19H14BrN3O4S2
Molecular Weight: 492.38
Associated Items:
Representations
Canonical SMILES: O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C19H14BrN3O4S2/c20-13-5-3-4-12(10-13)11-16-18(25)22(19(28)29-16)9-8-17(24)21-14-6-1-2-7-15(14)23(26)27/h1-7,10-11H,8-9H2,(H,21,24)/b16-11-
Standard InChI Key: ZQZWPEXKMQEKHD-WJDWOHSUSA-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: 492.38 | Molecular Weight (Monoisotopic): 490.9609 | AlogP: 4.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.07 | CX Basic pKa: | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.27 | Np Likeness Score: -2.33 |
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):