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ID: ALA2238303
Max Phase: Preclinical
Molecular Formula: C13H25NO
Molecular Weight: 211.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C1CC(=O)CC(C(C)(C)C)N1
Standard InChI: InChI=1S/C13H25NO/c1-12(2,3)10-7-9(15)8-11(14-10)13(4,5)6/h10-11,14H,7-8H2,1-6H3
Standard InChI Key: HFFPAGMBINLHLT-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: 211.35 | Molecular Weight (Monoisotopic): 211.1936 | AlogP: 2.77 | #Rotatable Bonds: 0 |
| Polar Surface Area: 29.10 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.72 | CX LogP: 3.15 | CX LogD: 1.82 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.67 | Np Likeness Score: 0.48 |
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):