| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2252919
Max Phase: Preclinical
Molecular Formula: C10H14O2
Molecular Weight: 166.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1cc(C)cc(=O)o1
Standard InChI: InChI=1S/C10H14O2/c1-3-4-5-9-6-8(2)7-10(11)12-9/h6-7H,3-5H2,1-2H3
Standard InChI Key: JRVRVGPJKXJKLR-UHFFFAOYSA-N
Associated Targets(non-human)
Globisporangium debaryanum 107 Activities
Pythium aphanidermatum 174 Activities
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Macrophomina phaseolina 474 Activities
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Rhizoctonia solani 2251 Activities
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Athelia rolfsii 768 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 |
|---|
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: 166.22 | Molecular Weight (Monoisotopic): 166.0994 | AlogP: 2.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 30.21 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.69 | Np Likeness Score: 0.67 |
References
| 1. Chattapadhyay TK, Dureja P.. (2006) Antifungal activity of 4-methyl-6-alkyl-2H-pyran-2-ones., 54 (6): [PMID:16536586] [10.1021/jf052792s] |
Source
Source(1):