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ID: ALA2285769
Max Phase: Preclinical
Molecular Formula: C13H15BrN2S2
Molecular Weight: 343.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C1CSC(C#N)(c2cccc(Br)c2)SC1
Standard InChI: InChI=1S/C13H15BrN2S2/c1-16(2)12-7-17-13(9-15,18-8-12)10-4-3-5-11(14)6-10/h3-6,12H,7-8H2,1-2H3
Standard InChI Key: WKSIVKORYWYALW-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: 343.31 | Molecular Weight (Monoisotopic): 341.9860 | AlogP: 3.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 27.03 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.64 | CX LogP: 3.93 | CX LogD: 2.67 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: -0.59 |
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):