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 HMAOYIGTLUIXKX-UHFFFAOYSA-N
Smiles Cn1c(COc2ccc(cc2)C(C)(C)C)nc3ccccc13
InChI
InChI=1S/C19H22N2O/c1-19(2,3)14-9-11-15(12-10-14)22-13-18-20-16-7-5-6-8-17(16)21(18)4/h5-12H,13H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22N2O
Molecular Weight 294.39
AlogP 4.71
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 27.05
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 22.0
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 5.0 %
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of mycelium growth at 100 ug/ml after 1 week Botryotinia fuckeliana 64.81 %
Antifungal activity against Alternaria solani assessed as inhibition of mycelium growth at 100 ug/ml after 1 week Alternaria solani 23.65 %
Antifungal activity against Cytospora sp. assessed as inhibition of mycelium growth at 100 ug/ml after 1 week Cytospora 28.16 %
Antifungal activity against Colletotrichum gloeosporioides assessed as inhibition of mycelium growth at 100 ug/ml after 1 week Colletotrichum gloeosporioides 63.84 %

Cross References

Resources Reference
ChEMBL CHEMBL2287567
PubChem 949972
ZINC ZINC00551721