| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289565
Max Phase: Preclinical
Molecular Formula: C8H15N3O2S2
Molecular Weight: 249.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C1CSC(C(N)=O)(C(N)=O)SC1
Standard InChI: InChI=1S/C8H15N3O2S2/c1-11(2)5-3-14-8(6(9)12,7(10)13)15-4-5/h5H,3-4H2,1-2H3,(H2,9,12)(H2,10,13)
Standard InChI Key: XQOSRZXGMUZXAJ-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 |
|---|
Properties
| Molecular Weight: 249.36 | Molecular Weight (Monoisotopic): 249.0606 | AlogP: -0.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.42 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.05 | CX LogP: -0.45 | CX LogD: -1.18 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.63 | Np Likeness Score: -0.16 |
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):