| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289564
Max Phase: Preclinical
Molecular Formula: C20H21NO2S2
Molecular Weight: 371.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C1CSC(C(=O)c2ccccc2)(C(=O)c2ccccc2)SC1
Standard InChI: InChI=1S/C20H21NO2S2/c1-21(2)17-13-24-20(25-14-17,18(22)15-9-5-3-6-10-15)19(23)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
Standard InChI Key: CLYHYWMWZOPDJC-UHFFFAOYSA-N
Associated Targets(non-human)
Henosepilachna vigintioctopunctata 143 Activities
Tetranychus urticae 2600 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 371.53 | Molecular Weight (Monoisotopic): 371.1014 | AlogP: 3.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.26 | CX LogP: 4.67 | CX LogD: 4.44 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: -0.07 |
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):