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 JFGLDSWTDDCNJL-UHFFFAOYSA-N
Smiles CCCOC(=O)c1ccc(OCc2nc3ccccc3n2C)cc1
InChI
InChI=1S/C19H20N2O3/c1-3-12-23-19(22)14-8-10-15(11-9-14)24-13-18-20-16-6-4-5-7-17(16)21(18)2/h4-11H,3,12-13H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20N2O3
Molecular Weight 324.37
AlogP 4.04
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 53.35
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Fusarium solani assessed as inhibition of mycelium growth at 100 ug/ml after 1 week Fusarium solani 42.2 %
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of mycelium growth at 100 ug/ml after 1 week Botryotinia fuckeliana 5.0 %
Antifungal activity against Alternaria solani assessed as inhibition of mycelium growth at 100 ug/ml after 1 week Alternaria solani 63.62 %
Antifungal activity against Cytospora sp. assessed as inhibition of mycelium growth at 100 ug/ml after 1 week Cytospora 48.28 %
Antifungal activity against Colletotrichum gloeosporioides assessed as inhibition of mycelium growth at 100 ug/ml after 1 week Colletotrichum gloeosporioides 20.63 %

Cross References

Resources Reference
ChEMBL CHEMBL2287560
PubChem 71563194