| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4530857
Max Phase: Preclinical
Molecular Formula: C14H20Cl2N2O2S
Molecular Weight: 351.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)N1CCC(NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1
Standard InChI: InChI=1S/C14H20Cl2N2O2S/c1-10(2)18-7-5-12(6-8-18)17-21(19,20)14-4-3-11(15)9-13(14)16/h3-4,9-10,12,17H,5-8H2,1-2H3
Standard InChI Key: QSHKIOYWJUDTOY-UHFFFAOYSA-N
Associated Targets(non-human)
H5N1 subtype 135 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 351.30 | Molecular Weight (Monoisotopic): 350.0623 | AlogP: 3.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.69 | CX Basic pKa: 8.00 | CX LogP: 2.34 | CX LogD: 1.98 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.91 | Np Likeness Score: -2.17 |
References
| 1. Gaisina IN, Peet NP, Cheng H, Li P, Du R, Cui Q, Furlong K, Manicassamy B, Caffrey M, Thatcher GRJ, Rong L.. (2020) Optimization of 4-Aminopiperidines as Inhibitors of Influenza A Viral Entry That Are Synergistic with Oseltamivir., 63 (6): [PMID:32069052] [10.1021/acs.jmedchem.9b01900] |
Source
Source(1):