| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287023
Max Phase: Preclinical
Molecular Formula: C26H26ClN3O2
Molecular Weight: 447.97
Associated Items:
Representations
Canonical SMILES: CCN(CC)Cc1cc(Nc2c(Oc3ccccc3)cnc3cc(Cl)ccc23)ccc1O
Standard InChI: InChI=1S/C26H26ClN3O2/c1-3-30(4-2)17-18-14-20(11-13-24(18)31)29-26-22-12-10-19(27)15-23(22)28-16-25(26)32-21-8-6-5-7-9-21/h5-16,31H,3-4,17H2,1-2H3,(H,28,29)
Standard InChI Key: MJWOTTGEAPQKMB-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: 447.97 | Molecular Weight (Monoisotopic): 447.1714 | AlogP: 6.97 | #Rotatable Bonds: 8 |
| Polar Surface Area: 57.62 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.07 | CX Basic pKa: 10.15 | CX LogP: 5.28 | CX LogD: 3.86 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: -0.98 |
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):