ID: ALA5316224
Chembl Id: CHEMBL5316224
Max Phase: Preclinical
Molecular Formula: C22H26N4O3
Molecular Weight: 394.48
Associated Items:
Canonical SMILES: COc1ccc(-c2nc(NCCN3CCOCC3)c3cc(OC)ccc3n2)cc1
Standard InChI: InChI=1S/C22H26N4O3/c1-27-17-5-3-16(4-6-17)21-24-20-8-7-18(28-2)15-19(20)22(25-21)23-9-10-26-11-13-29-14-12-26/h3-8,15H,9-14H2,1-2H3,(H,23,24,25)
Standard InChI Key: BJKKICWBMCUTTG-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: 394.48 | Molecular Weight (Monoisotopic): 394.2005 | AlogP: 3.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.78 | CX LogP: 3.29 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -1.53 |
| 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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