| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4454657
Max Phase: Preclinical
Molecular Formula: C15H18Cl2N2O
Molecular Weight: 313.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)N1CC2C(C1)C2NC(=O)c1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C15H18Cl2N2O/c1-8(2)19-6-9-10(7-19)14(9)18-15(20)13-11(16)4-3-5-12(13)17/h3-5,8-10,14H,6-7H2,1-2H3,(H,18,20)
Standard InChI Key: DWXLWPDXXVEUCZ-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: 313.23 | Molecular Weight (Monoisotopic): 312.0796 | AlogP: 3.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.34 | Molecular Species: BASE | 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: 9.12 | CX LogP: 2.66 | CX LogD: 0.94 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.93 | Np Likeness Score: -0.89 |
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):