| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284953
Max Phase: Preclinical
Molecular Formula: C20H21N3O2S
Molecular Weight: 367.47
Associated Items:
Representations
Canonical SMILES: O=C(NCCN1CCCC1)c1cc(Oc2cccs2)nc2ccccc12
Standard InChI: InChI=1S/C20H21N3O2S/c24-20(21-9-12-23-10-3-4-11-23)16-14-18(25-19-8-5-13-26-19)22-17-7-2-1-6-15(16)17/h1-2,5-8,13-14H,3-4,9-12H2,(H,21,24)
Standard InChI Key: ADEZHHVFYSLMBO-UHFFFAOYSA-N
Associated Targets(non-human)
enterovirus D68 324 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: 367.47 | Molecular Weight (Monoisotopic): 367.1354 | AlogP: 3.91 | #Rotatable Bonds: 6 |
| Polar Surface Area: 54.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.39 | CX LogP: 3.67 | CX LogD: 2.64 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -1.68 |
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):