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 PHTCCEMYBLODKV-LVWGJNHUSA-N
Smiles COc1ccc(cc1)\N=C\2/SC3(CCCCCCCCCCC(=O)NCCC3)N=N2
InChI
InChI=1S/C23H34N4O2S/c1-29-20-14-12-19(13-15-20)25-22-26-27-23(30-22)16-9-7-5-3-2-4-6-8-11-21(28)24-18-10-17-23/h12-15H,2-11,16-18H2,1H3,(H,24,28)/b25-22-

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H34N4O2S
Molecular Weight 430.61
AlogP 7.07
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 100.71
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 30.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Phomopsis asparagi by mycelium growth rate test Phomopsis asparagi 20.56 ug.mL-1
Antifungal activity against Magnaporthe oryzae by mycelium growth rate test Magnaporthe oryzae 57.85 ug.mL-1
Antifungal activity against Rhizoctonia solani Kuhn by mycelium growth rate test Rhizoctonia solani 93.0 ug.mL-1
Antifungal activity against Sclerotinia sclerotiorum by mycelium growth rate test Sclerotinia sclerotiorum 87.23 ug.mL-1
Antifungal activity against Botryotinia fuckeliana by mycelium growth rate test Botryotinia fuckeliana 6.47 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2228291