ID: ALA2251725
Max Phase: Preclinical
Molecular Formula: C6H9NS
Molecular Weight: 127.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)/C=C/N=C=S
Standard InChI: InChI=1S/C6H9NS/c1-6(2)3-4-7-5-8/h3-4,6H,1-2H3/b4-3+
Standard InChI Key: UTQUNTRSLXUQEK-ONEGZZNKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 127.21 | Molecular Weight (Monoisotopic): 127.0456 | AlogP: 2.26 | #Rotatable Bonds: 2 |
| Polar Surface Area: 12.36 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.22 | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 0 | Heavy Atoms: 8 | QED Weighted: 0.41 | Np Likeness Score: 0.87 |
| 1. Wu H, Wang CJ, Bian XW, Zeng SY, Lin KC, Wu B, Zhang G, Zhang X.. (2011) Nematicidal efficacy of isothiocyanates against root-knot nematode Meloidogyne javanica in cucumber, 30 (1): [10.1016/j.cropro.2010.09.004] |
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