| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4462534
Max Phase: Preclinical
Molecular Formula: C15H18Cl2N2O2
Molecular Weight: 329.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCN(C2COC2)CC1)c1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C15H18Cl2N2O2/c16-12-2-1-3-13(17)14(12)15(20)18-10-4-6-19(7-5-10)11-8-21-9-11/h1-3,10-11H,4-9H2,(H,18,20)
Standard InChI Key: LIOBKBDCBFQBBG-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: 329.23 | Molecular Weight (Monoisotopic): 328.0745 | AlogP: 2.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.62 | CX Basic pKa: 6.82 | CX LogP: 2.12 | CX LogD: 2.02 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.93 | Np Likeness Score: -1.04 |
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):