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 CVYOJEXRZCBFKV-LYRGGWFBSA-N
Smiles C[C@@H](NC(=O)[C@@]1(C)C[C@@](O)(C1)C#C)c2ccc(Br)cc2
InChI
InChI=1S/C16H18BrNO2/c1-4-16(20)9-15(3,10-16)14(19)18-11(2)12-5-7-13(17)8-6-12/h1,5-8,11,20H,9-10H2,2-3H3,(H,18,19)/t11-,15-,16+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18BrNO2
Molecular Weight 336.22
AlogP 3.53
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 49.33
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Magnaporthe grisea isolate BV0-184 in rice seedlings seven days pre-treated with compound assessed as blast disease control at 0.2 ppm at 24 degC and 100% RH measured for 7 to 10 days after inoculation Magnaporthe grisea None
Fungicidal activity against Magnaporthe grisea isolate BV0-184 in rice seedlings seven days pre-treated with compound assessed as blast disease control at 0.8 ppm at 24 degC and 100% RH measured for 7 to 10 days after inoculation Magnaporthe grisea None
Fungicidal activity against Magnaporthe grisea isolate BV0-184 in rice seedlings seven days pre-treated with compound assessed as blast disease control at 3 ppm at 24 degC and 100% RH measured for 7 to 10 days after inoculation Magnaporthe grisea None
Inhibition of Magnaporthe grisea scytalone dehydratase Magnaporthe grisea 28.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2251867