| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219748
Max Phase: Preclinical
Molecular Formula: C21H23ClN8O2
Molecular Weight: 454.92
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Nc2nc(N/N=C/c3ccccc3O)nc(NN3CCOCC3)n2)cc1Cl
Standard InChI: InChI=1S/C21H23ClN8O2/c1-14-6-7-16(12-17(14)22)24-19-25-20(28-23-13-15-4-2-3-5-18(15)31)27-21(26-19)29-30-8-10-32-11-9-30/h2-7,12-13,31H,8-11H2,1H3,(H3,24,25,26,27,28,29)/b23-13+
Standard InChI Key: NPZMGUUBBGUJMB-YDZHTSKRSA-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: 454.92 | Molecular Weight (Monoisotopic): 454.1632 | AlogP: 3.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 119.82 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.81 | CX Basic pKa: 15.46 | CX LogP: 2.26 | CX LogD: 2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -1.58 |
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):