| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289559
Max Phase: Preclinical
Molecular Formula: C12H21NO4S2
Molecular Weight: 307.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1(C(=O)OCC)SCC(N(C)C)CS1
Standard InChI: InChI=1S/C12H21NO4S2/c1-5-16-10(14)12(11(15)17-6-2)18-7-9(8-19-12)13(3)4/h9H,5-8H2,1-4H3
Standard InChI Key: XLHKHTLKIJYPAZ-UHFFFAOYSA-N
Associated Targets(non-human)
Henosepilachna vigintioctopunctata 143 Activities
Tetranychus urticae 2600 Activities
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Chilo suppressalis 440 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Properties
| Molecular Weight: 307.44 | Molecular Weight (Monoisotopic): 307.0912 | AlogP: 1.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.84 | Molecular Species: BASE | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.64 | CX LogP: 2.17 | CX LogD: 0.91 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.56 | 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):