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ID: ALA2238314
Max Phase: Preclinical
Molecular Formula: C16H28N2O4
Molecular Weight: 312.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1C(=O)CC(C(C)(C)C)N(N=O)C1C(C)(C)C
Standard InChI: InChI=1S/C16H28N2O4/c1-8-22-14(20)12-10(19)9-11(15(2,3)4)18(17-21)13(12)16(5,6)7/h11-13H,8-9H2,1-7H3
Standard InChI Key: NVJYQDZZBOWRLL-UHFFFAOYSA-N
Associated Targets(non-human)
Trichoderma 92 Activities
Aspergillus niger 16508 Activities
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Klebsiella pneumoniae 43867 Activities
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Escherichia coli 133304 Activities
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Bacillus subtilis 32866 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 312.41 | Molecular Weight (Monoisotopic): 312.2049 | AlogP: 2.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.53 | CX Basic pKa: 2.99 | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.45 | Np Likeness Score: -0.12 |
References
| 1. Govindaraju C, Valliappan R, Sundari V. (2012) Synthesis and antimicrobial screening of novel 2,6-ditertiarybutylpiperidin-4-ones, 21 (11): [10.1007/s00044-011-9913-9] |
Source
Source(1):