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ID: ALA2285785
Max Phase: Preclinical
Molecular Formula: C9H15N3OS2
Molecular Weight: 245.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)C1(C#N)SCC(N(C)C)CS1
Standard InChI: InChI=1S/C9H15N3OS2/c1-11-8(13)9(6-10)14-4-7(5-15-9)12(2)3/h7H,4-5H2,1-3H3,(H,11,13)
Standard InChI Key: BHDBSZCWICNRNF-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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Spodoptera litura 1708 Activities
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Laodelphax striatellus 278 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: 245.37 | Molecular Weight (Monoisotopic): 245.0657 | AlogP: 0.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 56.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.33 | CX LogP: 0.64 | CX LogD: -0.34 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.76 | Np Likeness Score: -0.50 |
References
| 1. MITSUDERA H, KONISHI K. (1991) Synthesis and Insecticidal Activity of 5-Dimethylamino-1, 3dithianes, 16 (3): [10.1584/jpestics.16.397] |
| 2. MITSUDERA H, KONISHI K. (1991) Synthesis and Insecticidal Activity of 1, 3-Dithianes, 16 (3): [10.1584/jpestics.16.387] |
Source
Source(1):