ID: ALA4527195
Chembl Id: CHEMBL4527195
PubChem CID: 155544255
Max Phase: Preclinical
Molecular Formula: C15H19Cl2FN2O
Molecular Weight: 333.23
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)N1CC[C@H](NC(=O)c2c(Cl)cccc2Cl)[C@@H](F)C1
Standard InChI: InChI=1S/C15H19Cl2FN2O/c1-9(2)20-7-6-13(12(18)8-20)19-15(21)14-10(16)4-3-5-11(14)17/h3-5,9,12-13H,6-8H2,1-2H3,(H,19,21)/t12-,13-/m0/s1
Standard InChI Key: GTUHXXVOMDJMHH-STQMWFEESA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 333.23 | Molecular Weight (Monoisotopic): 332.0858 | AlogP: 3.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.58 | CX Basic pKa: 7.45 | CX LogP: 3.26 | CX LogD: 2.93 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.92 | Np Likeness Score: -1.37 |
| 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] |
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