| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289561
Max Phase: Preclinical
Molecular Formula: C16H21NO3S2
Molecular Weight: 339.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1(C(=O)c2ccccc2)SCC(N(C)C)CS1
Standard InChI: InChI=1S/C16H21NO3S2/c1-4-20-15(19)16(14(18)12-8-6-5-7-9-12)21-10-13(11-22-16)17(2)3/h5-9,13H,4,10-11H2,1-3H3
Standard InChI Key: XJHOFESXVJVBHH-UHFFFAOYSA-N
Associated Targets(non-human)
Henosepilachna vigintioctopunctata 143 Activities
Tetranychus urticae 2600 Activities
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Chilo suppressalis 440 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: 339.48 | Molecular Weight (Monoisotopic): 339.0963 | AlogP: 2.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.95 | CX LogP: 3.42 | CX LogD: 2.77 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.47 | Np Likeness Score: -0.10 |
References
| 1. MITSUDERA H, KONISHI K. (1991) Synthesis and Insecticidal Activity of 1, 3-Dithianes, 16 (3): [10.1584/jpestics.16.387] |
Source
Source(1):