ID: ALA4453880
Chembl Id: CHEMBL4453880
PubChem CID: 155523505
Max Phase: Preclinical
Molecular Formula: C16H22Cl2N2O
Molecular Weight: 329.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)(C)N1CCC(NC(=O)c2c(Cl)cccc2Cl)CC1
Standard InChI: InChI=1S/C16H22Cl2N2O/c1-16(2,3)20-9-7-11(8-10-20)19-15(21)14-12(17)5-4-6-13(14)18/h4-6,11H,7-10H2,1-3H3,(H,19,21)
Standard InChI Key: XNKQNKJUZBXUSZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 329.27 | Molecular Weight (Monoisotopic): 328.1109 | AlogP: 3.99 | #Rotatable Bonds: 2 |
| 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: 12.62 | CX Basic pKa: 9.33 | CX LogP: 3.34 | CX LogD: 1.41 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.89 | Np Likeness Score: -1.44 |
| 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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