| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4531999
Max Phase: Preclinical
Molecular Formula: C17H22ClF3N2O
Molecular Weight: 362.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CN1CCC(NC(=O)c2ccc(C(F)(F)F)cc2Cl)CC1
Standard InChI: InChI=1S/C17H22ClF3N2O/c1-11(2)10-23-7-5-13(6-8-23)22-16(24)14-4-3-12(9-15(14)18)17(19,20)21/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,22,24)
Standard InChI Key: LRMFQLOPXBQRGI-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: 362.82 | Molecular Weight (Monoisotopic): 362.1373 | AlogP: 4.21 | #Rotatable Bonds: 4 |
| 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: 13.52 | CX Basic pKa: 9.39 | CX LogP: 3.80 | CX LogD: 1.82 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: -1.91 |
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):