| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220991
Max Phase: Preclinical
Molecular Formula: C21H23FN8O2
Molecular Weight: 438.47
Associated Items:
Representations
Canonical SMILES: Oc1ccccc1/C=N/Nc1nc(NCc2ccc(F)cc2)nc(NN2CCOCC2)n1
Standard InChI: InChI=1S/C21H23FN8O2/c22-17-7-5-15(6-8-17)13-23-19-25-20(28-24-14-16-3-1-2-4-18(16)31)27-21(26-19)29-30-9-11-32-12-10-30/h1-8,14,31H,9-13H2,(H3,23,25,26,27,28,29)/b24-14+
Standard InChI Key: KGKDUMJXDPRLRH-ZVHZXABRSA-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: 438.47 | Molecular Weight (Monoisotopic): 438.1928 | AlogP: 2.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 119.82 | Molecular Species: BASE | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.59 | CX Basic pKa: 15.96 | CX LogP: 0.70 | CX LogD: 1.13 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -1.42 |
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):