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 PVOWQQRYWQWYRR-HPNDGRJYSA-N
Smiles CNC(=O)\C(=N\OC)\c1ccccc1COc2c(C)c(nn2C)c3ccc(C)c(C)c3
InChI
InChI=1S/C24H28N4O3/c1-15-11-12-18(13-16(15)2)21-17(3)24(28(5)26-21)31-14-19-9-7-8-10-20(19)22(27-30-6)23(29)25-4/h7-13H,14H2,1-6H3,(H,25,29)/b27-22+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H28N4O3
Molecular Weight 420.5
AlogP 4.78
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 77.73
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Blumeria graminis assessed as inhibition at 1.56 mg/L relative to control Blumeria graminis 55.0 %
Antifungal activity against Blumeria graminis assessed as inhibition at 6.25 mg/L relative to control Blumeria graminis 100.0 %
Antifungal activity against Pseudoperonospora cubensis assessed as inhibition at 6.25 mg/L relative to control Pseudoperonospora cubensis 40.0 %
Antifungal activity against Blumeria graminis assessed as inhibition at 400 mg/L relative to control Blumeria graminis 100.0 %
Antifungal activity against Pseudoperonospora cubensis assessed as inhibition at 25 mg/L relative to control Pseudoperonospora cubensis 100.0 %
Antifungal activity against Phytophthora infestans assessed as inhibition at 0.92 mg/L relative to control Phytophthora infestans 100.0 %
Antifungal activity against Pseudoperonospora cubensis assessed as inhibition at 400 mg/L relative to control Pseudoperonospora cubensis 100.0 %
Antifungal activity against Phytophthora infestans assessed as inhibition at 25 mg/L relative to control Phytophthora infestans 100.0 %
Antifungal activity against Magnaporthe oryzae assessed as inhibition at 0.92 mg/L relative to control Magnaporthe oryzae 80.0 %
Antifungal activity against Magnaporthe oryzae assessed as inhibition at 25 mg/L relative to control Magnaporthe oryzae 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2230312
PubChem 45276821