| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220413
Max Phase: Preclinical
Molecular Formula: C19H15FN2O3S2
Molecular Weight: 402.47
Associated Items:
Representations
Canonical SMILES: O=C(CCN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)Nc1ccccc1O
Standard InChI: InChI=1S/C19H15FN2O3S2/c20-13-5-3-4-12(10-13)11-16-18(25)22(19(26)27-16)9-8-17(24)21-14-6-1-2-7-15(14)23/h1-7,10-11,23H,8-9H2,(H,21,24)/b16-11-
Standard InChI Key: LMRVTFNRYQMTNZ-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: 402.47 | Molecular Weight (Monoisotopic): 402.0508 | AlogP: 3.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.79 | CX Basic pKa: | CX LogP: 3.95 | CX LogD: 3.93 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -2.13 |
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):