ID: ALA5268928
Chembl Id: CHEMBL5268928
Max Phase: Preclinical
Molecular Formula: C21H24N4O2
Molecular Weight: 364.45
Associated Items:
Canonical SMILES: COc1ccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)cc1
Standard InChI: InChI=1S/C21H24N4O2/c1-26-17-8-6-16(7-9-17)20-23-19-5-3-2-4-18(19)21(24-20)22-10-11-25-12-14-27-15-13-25/h2-9H,10-15H2,1H3,(H,22,23,24)
Standard InChI Key: BJDJQEZLOSFYKW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 364.45 | Molecular Weight (Monoisotopic): 364.1899 | AlogP: 3.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.81 | CX LogP: 3.48 | CX LogD: 3.38 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -1.72 |
| 1. Yang M, Olatunji FP, Rhodes C, Balaratnam S, Dunne-Dombrink K, Seshadri S, Liang X, Jones CP, Le Grice SFJ, Ferré-D'Amaré AR, Schneekloth JS.. (2023) Discovery of Small Molecules Targeting the Frameshifting Element RNA in SARS-CoV-2 Viral Genome., 14 (6): [PMID:37312842] [10.1021/acsmedchemlett.3c00051] |
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