| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4558751
Max Phase: Preclinical
Molecular Formula: C16H20ClF3N2O
Molecular Weight: 348.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)N1CCC(NC(=O)c2ccc(C(F)(F)F)cc2Cl)CC1
Standard InChI: InChI=1S/C16H20ClF3N2O/c1-10(2)22-7-5-12(6-8-22)21-15(23)13-4-3-11(9-14(13)17)16(18,19)20/h3-4,9-10,12H,5-8H2,1-2H3,(H,21,23)
Standard InChI Key: VPGSUXFWMCSIBW-UHFFFAOYSA-N
Associated Targets(non-human)
H5N1 subtype 135 Activities
Influenza A virus 11224 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 348.80 | Molecular Weight (Monoisotopic): 348.1216 | AlogP: 3.96 | #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: 13.52 | CX Basic pKa: 9.07 | CX LogP: 3.33 | CX LogD: 1.66 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.90 | Np Likeness Score: -2.00 |
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):