| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289573
Max Phase: Preclinical
Molecular Formula: C13H17NOS2
Molecular Weight: 267.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C1CSC(C(=O)c2ccccc2)SC1
Standard InChI: InChI=1S/C13H17NOS2/c1-14(2)11-8-16-13(17-9-11)12(15)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3
Standard InChI Key: UBDHLMBOCIFIGR-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: 267.42 | Molecular Weight (Monoisotopic): 267.0752 | AlogP: 2.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.85 | CX Basic pKa: 7.99 | CX LogP: 2.67 | CX LogD: 1.98 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.78 | Np Likeness Score: -0.35 |
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):