| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220478
Max Phase: Preclinical
Molecular Formula: C16H10N4O5S
Molecular Weight: 370.35
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccccc1C(=O)Nc1nnc(-c2ccccc2[N+](=O)[O-])s1
Standard InChI: InChI=1S/C16H10N4O5S/c21-13(9-5-1-2-6-10(9)15(22)23)17-16-19-18-14(26-16)11-7-3-4-8-12(11)20(24)25/h1-8H,(H,22,23)(H,17,19,21)
Standard InChI Key: CVRXPLNAIHCTIT-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: 370.35 | Molecular Weight (Monoisotopic): 370.0372 | AlogP: 3.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 135.32 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.90 | CX Basic pKa: | CX LogP: 3.15 | CX LogD: -0.35 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -1.71 |
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):