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ID: ALA2285777
Max Phase: Preclinical
Molecular Formula: C14H18N2OS2
Molecular Weight: 294.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C1(C#N)SCC(N(C)C)CS1
Standard InChI: InChI=1S/C14H18N2OS2/c1-16(2)11-8-18-14(10-15,19-9-11)12-6-4-5-7-13(12)17-3/h4-7,11H,8-9H2,1-3H3
Standard InChI Key: YEHJOMOMYLXNMY-UHFFFAOYSA-N
Associated Targets(non-human)
Henosepilachna vigintioctopunctata 143 Activities
Tetranychus urticae 2600 Activities
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Laodelphax striatellus 278 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: 294.45 | Molecular Weight (Monoisotopic): 294.0861 | AlogP: 2.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 36.26 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.64 | CX LogP: 3.01 | CX LogD: 1.74 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -0.26 |
References
| 1. MITSUDERA H, KONISHI K. (1991) Synthesis and Insecticidal Activity of 5-Dimethylamino-1, 3dithianes, 16 (3): [10.1584/jpestics.16.397] |
Source
Source(1):