| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281554
Max Phase: Preclinical
Molecular Formula: C25H32IN3O
Molecular Weight: 517.46
Associated Items:
Representations
Canonical SMILES: CCCCCCCCN(C)Cc1cc(Nc2ccnc3cc(I)ccc23)ccc1O
Standard InChI: InChI=1S/C25H32IN3O/c1-3-4-5-6-7-8-15-29(2)18-19-16-21(10-12-25(19)30)28-23-13-14-27-24-17-20(26)9-11-22(23)24/h9-14,16-17,30H,3-8,15,18H2,1-2H3,(H,27,28)
Standard InChI Key: WPIFHPUIKCUYNG-UHFFFAOYSA-N
Associated Targets(non-human)
Ebolavirus 617 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: 517.46 | Molecular Weight (Monoisotopic): 517.1590 | AlogP: 7.08 | #Rotatable Bonds: 11 |
| Polar Surface Area: 48.39 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.11 | CX Basic pKa: 10.20 | CX LogP: 6.49 | CX LogD: 4.98 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.16 | Np Likeness Score: -0.91 |
References
| 1. Kaur R, Kumar K.. (2021) Synthetic and medicinal perspective of quinolines as antiviral agents., 215 [PMID:33609889] [10.1016/j.ejmech.2021.113220] |
Source
Source(1):