| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ETHYL ISOTHIOCYANATE
ID: ALA2251727
Max Phase: Phase
Molecular Formula: C3H5NS
Molecular Weight: 87.15
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (4): Ethyl isothiocyanate | Isothiocyanic acid, ethyl ester | FEMA NO. 4420 | NSC-84212
Synonyms from Alternative Forms(4):
Canonical SMILES: CCN=C=S
Standard InChI: InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3
Standard InChI Key: HBNYJWAFDZLWRS-UHFFFAOYSA-N
Associated Targets(non-human)
Meloidogyne javanica 98 Activities
Sclerotinia sclerotiorum 877 Activities
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Pectobacterium carotovorum 295 Activities
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Rhizoctonia solani 2251 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: Yes | 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 |
|---|
Properties
| Molecular Weight: 87.15 | Molecular Weight (Monoisotopic): 87.0143 | AlogP: 1.11 | #Rotatable Bonds: 1 |
| 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: 1.40 | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 0 | Heavy Atoms: 5 | QED Weighted: 0.34 | Np Likeness Score: 0.02 |
References
| 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] |
| 2. Kurt S, Güneş U, Soylu EM.. (2011) In vitro and in vivo antifungal activity of synthetic pure isothiocyanates against Sclerotinia sclerotiorum., 67 (7): [PMID:21370393] [10.1002/ps.2126] |
| 3. Li D, Shu Y, Li P, Zhang W, Ni H, Cao Y. (2013) Synthesis and structureactivity relationships of aliphatic isothiocyanate analogs as antibiotic agents, 22 (7): [10.1007/s00044-012-0323-4] |
| 4. Unpublished dataset, |
Source
Source(2):