| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289575
Max Phase: Preclinical
Molecular Formula: C14H20BrN3S2
Molecular Weight: 374.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\Nc1ccc(Br)cc1)C1SCC(N(C)C)CS1
Standard InChI: InChI=1S/C14H20BrN3S2/c1-10(14-19-8-13(9-20-14)18(2)3)16-17-12-6-4-11(15)5-7-12/h4-7,13-14,17H,8-9H2,1-3H3/b16-10+
Standard InChI Key: APBKROGGTQQAKM-MHWRWJLKSA-N
Associated Targets(non-human)
Henosepilachna vigintioctopunctata 143 Activities
Tetranychus urticae 2600 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 374.37 | Molecular Weight (Monoisotopic): 373.0282 | AlogP: 3.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 27.63 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.70 | CX LogP: 4.13 | CX LogD: 2.81 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.64 | Np Likeness Score: -0.78 |
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):