| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4529862
Max Phase: Preclinical
Molecular Formula: C14H18Cl2N2O
Molecular Weight: 301.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)N1CCC(NC(=O)c2c(Cl)cccc2Cl)C1
Standard InChI: InChI=1S/C14H18Cl2N2O/c1-9(2)18-7-6-10(8-18)17-14(19)13-11(15)4-3-5-12(13)16/h3-5,9-10H,6-8H2,1-2H3,(H,17,19)
Standard InChI Key: FQSZNGXKYWKNQD-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: 301.22 | Molecular Weight (Monoisotopic): 300.0796 | AlogP: 3.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.61 | CX Basic pKa: 8.38 | CX LogP: 3.00 | CX LogD: 1.97 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.93 | Np Likeness Score: -1.83 |
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):