| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220772
Max Phase: Preclinical
Molecular Formula: C18H16N4O3S
Molecular Weight: 368.42
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(-c2nnc(NC(=O)c3ccccc3C(=O)O)s2)cc1
Standard InChI: InChI=1S/C18H16N4O3S/c1-22(2)12-9-7-11(8-10-12)16-20-21-18(26-16)19-15(23)13-5-3-4-6-14(13)17(24)25/h3-10H,1-2H3,(H,24,25)(H,19,21,23)
Standard InChI Key: IEKGGRRLKUCZAY-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: 368.42 | Molecular Weight (Monoisotopic): 368.0943 | AlogP: 3.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.42 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.82 | CX Basic pKa: 3.67 | CX LogP: 2.29 | CX LogD: -0.18 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -1.74 |
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):