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ID: ALA2238309
Max Phase: Preclinical
Molecular Formula: C17H33NO
Molecular Weight: 267.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C1CC(=O)CC(C(C)(C)C)N1C(C)(C)C
Standard InChI: InChI=1S/C17H33NO/c1-15(2,3)13-10-12(19)11-14(16(4,5)6)18(13)17(7,8)9/h13-14H,10-11H2,1-9H3
Standard InChI Key: WQMIHDHXRLMSIL-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: 267.46 | Molecular Weight (Monoisotopic): 267.2562 | AlogP: 4.28 | #Rotatable Bonds: 0 |
| Polar Surface Area: 20.31 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.15 | CX LogP: 4.59 | CX LogD: 2.84 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.65 | Np Likeness Score: 0.05 |
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):