| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289567
Max Phase: Preclinical
Molecular Formula: C12H21N3S4
Molecular Weight: 335.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=S)SC1(C#N)SCC(N(C)C)CS1
Standard InChI: InChI=1S/C12H21N3S4/c1-5-15(6-2)11(16)19-12(9-13)17-7-10(8-18-12)14(3)4/h10H,5-8H2,1-4H3
Standard InChI Key: VRWBPHZGSDFCQF-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: 335.59 | Molecular Weight (Monoisotopic): 335.0618 | AlogP: 2.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 30.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.32 | CX LogP: 3.43 | CX LogD: 2.46 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -0.82 |
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):