| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2238311
Max Phase: Preclinical
Molecular Formula: C20H37NO3
Molecular Weight: 339.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1C(=O)CC(C(C)(C)C)N(C(C)(C)C)C1C(C)(C)C
Standard InChI: InChI=1S/C20H37NO3/c1-11-24-17(23)15-13(22)12-14(18(2,3)4)21(20(8,9)10)16(15)19(5,6)7/h14-16H,11-12H2,1-10H3
Standard InChI Key: KPYFKVPHCLOTGI-UHFFFAOYSA-N
Associated Targets(non-human)
Trichoderma 92 Activities
Aspergillus niger 16508 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Klebsiella pneumoniae 43867 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bacillus subtilis 32866 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 339.52 | Molecular Weight (Monoisotopic): 339.2773 | AlogP: 4.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.31 | CX Basic pKa: 8.37 | CX LogP: 4.72 | CX LogD: 3.81 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -0.19 |
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):