Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ZYELIFLUGMPQQE-BMRADRMJSA-N
Smiles CN1S\C(=N\c2ccc(Cl)cc2)\N=C1c3ccccc3
InChI
InChI=1S/C15H12ClN3S/c1-19-14(11-5-3-2-4-6-11)18-15(20-19)17-13-9-7-12(16)8-10-13/h2-10H,1H3/b17-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H12ClN3S
Molecular Weight 301.79
AlogP 4.14
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 53.26
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Pseudoperonospora cubensis infected in cucumber cv. Sagamihanjiro seedling assessed as reduction in leaf lesion after 4 days by pot test Pseudoperonospora cubensis 5.7 ppm
Inhibition of ADH (unknown origin) at 3 ug/ml after 1 hr Homo sapiens None
Fungicidal activity against Pseudoperonospora cubensis infected cucumber cv. Sagamihanjiro seedling assessed as inhibition of zoospore liberation from zoosporangia after 4 days by microscopic analysis in presence of cysteine Pseudoperonospora cubensis None
Chemical stability of the compound in ethanol solution after 1 week None None
Fungicidal activity against Pseudoperonospora cubensis infected cucumber cv. Sagamihanjiro seedling assessed as inhibition of zoospore liberation from zoosporangia after 4 days by microscopic analysis Pseudoperonospora cubensis None
Chemical stability of the compound in THF solution after 1 day None None
Chemical stability of the compound in acetonitrile solution after 1 day None None
Chemical stability of the compound in acetone solution after 1 day None None

Cross References

Resources Reference
ChEMBL CHEMBL2287100