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 NYWDKZXYLQRHES-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C(=O)c2cc(C)ccc2OCc3oc(nn3)N4C(C(Cl)C4=O)c5cccc(Br)c5
InChI
InChI=1S/C27H21BrClN3O5/c1-15-6-11-21(20(12-15)25(33)16-7-9-19(35-2)10-8-16)36-14-22-30-31-27(37-22)32-24(23(29)26(32)34)17-4-3-5-18(28)13-17/h3-13,23-24H,14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H21BrClN3O5
Molecular Weight 582.83
AlogP 5.55
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 94.76
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 37.0
Assay Description Organism Bioactivity Reference
Phytostimulatory activity in Eleusine coracana (finger mellet) seedlings assessed as vigour index at 20 g/L (Rvb = 567 +/- 0.5 no unit) Eleusine coracana 706.0
Phytostimulatory activity in Eleusine coracana (finger mellet) seedlings assessed as vigour index at 40 g/L (Rvb = 567 +/- 0.5 no unit) Eleusine coracana 688.0
Phytostimulatory activity in Eleusine coracana (finger mellet) seedlings assessed as vigour index at 10 g/L (Rvb = 567 +/- 0.5 no unit) Eleusine coracana 658.0
Phytostimulatory activity in Eleusine coracana (finger mellet) seedlings assessed as vigour index at 1 g/L (Rvb = 567 +/- 0.5 no unit) Eleusine coracana 626.0
Induction of seed germination in Eleusine coracana (finger mellet) at 20 g/L (Rvb = 81 +/- 0.40%) Eleusine coracana 90.0 %
Induction of seed germination in Eleusine coracana (finger mellet) at 40 g/L (Rvb = 81 +/- 0.40%) Eleusine coracana 84.0 %
Induction of seed germination in Eleusine coracana (finger mellet) at 10 g/L (Rvb = 81 +/- 0.40%) Eleusine coracana 88.0 %
Induction of seed germination in Eleusine coracana (finger mellet) at 1 g/L (Rvb = 81 +/- 0.40%) Eleusine coracana 85.0 %
Antifungal activity against Magnaporthe grisea infected finger millet seed assessed as fungal occurrence at 40 g/L after 1 week by stereoscopic analysis (Rvb = 12.5 +/- 0.35%) Magnaporthe grisea 1.0 %
Antifungal activity against Magnaporthe grisea infected finger millet seed assessed as fungal occurrence at 20 g/L after 1 week by stereoscopic analysis (Rvb = 12.5 +/- 0.35%) Magnaporthe grisea 1.0 %
Antifungal activity against Magnaporthe grisea infected finger millet seed assessed as fungal occurrence at 10 g/L after 1 week by stereoscopic analysis (Rvb = 12.5 +/- 0.35%) Magnaporthe grisea 2.5 %
Antifungal activity against Magnaporthe grisea infected finger millet seed assessed as fungal occurrence at 1 g/L after 1 week by stereoscopic analysis (Rvb = 12.5 +/- 0.35%) Magnaporthe grisea 3.5 %
Antifungal activity against Bipolaris setariae infected finger millet seed assessed as fungal occurrence at 40 g/L after 1 week by stereoscopic analysis (Rvb = 18 +/- 0.40%) Bipolaris setariae 2.0 %
Antifungal activity against Bipolaris setariae infected finger millet seed assessed as fungal occurrence at 20 g/L after 1 week by stereoscopic analysis (Rvb = 18 +/- 0.40%) Bipolaris setariae 2.0 %
Antifungal activity against Bipolaris setariae infected finger millet seed assessed as fungal occurrence at 10 g/L after 1 week by stereoscopic analysis (Rvb = 18 +/- 0.40%) Bipolaris setariae 2.5 %
Antifungal activity against Bipolaris setariae infected finger millet seed assessed as fungal occurrence at 1 g/L after 1 week by stereoscopic analysis (Rvb = 18 +/- 0.40%) Bipolaris setariae 3.5 %

Cross References

Resources Reference
ChEMBL CHEMBL2289730
PubChem 76316613