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 KQVAZOLXZNRDGK-UHFFFAOYSA-N
Smiles OC(Cn1ccnc1)(Cn2cncn2)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
InChI
InChI=1S/C20H17Cl2N5O2/c21-15-1-3-16(4-2-15)29-17-5-6-18(19(22)9-17)20(28,10-26-8-7-23-13-26)11-27-14-24-12-25-27/h1-9,12-14,28H,10-11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17Cl2N5O2
Molecular Weight 430.29
AlogP 3.36
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 77.98
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Fusarium oxysporum assessed as growth inhibition at 50 ug/mL Fusarium oxysporum 95.0 %
Fungicidal activity against Botryosphaeria berengeriana assessed as growth inhibition at 50 ug/mL Botryosphaeria berengeriana 99.0 %
Fungicidal activity against Mycosphaerella arachidis assessed as growth inhibition at 50 ug/mL Mycosphaerella arachidis 100.0 %
Fungicidal activity against Alternaria solani assessed as growth inhibition at 50 ug/mL Alternaria solani 99.0 %
Fungicidal activity against Fusarium graminearum assessed as growth inhibition at 50 ug/mL Fusarium graminearum 71.4 %

Cross References

Resources Reference
ChEMBL CHEMBL2229579
PubChem 44128247