| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4588071
Max Phase: Preclinical
Molecular Formula: C17H22Cl2N2O2
Molecular Weight: 357.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)N1CCC2(CC1)OCCN2C(=O)c1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C17H22Cl2N2O2/c1-12(2)20-8-6-17(7-9-20)21(10-11-23-17)16(22)15-13(18)4-3-5-14(15)19/h3-5,12H,6-11H2,1-2H3
Standard InChI Key: VDCMDZMIXCIIFH-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: 357.28 | Molecular Weight (Monoisotopic): 356.1058 | AlogP: 3.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.78 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.75 | CX LogP: 3.98 | CX LogD: 2.61 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: -1.15 |
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):