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 AVGMNEJNVJMTMG-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)C(=O)c2cc(C)ccc2OCc3oc(nn3)N4C(C(Cl)C4=O)c5cccc(Br)c5
InChI
InChI=1S/C27H21BrClN3O4/c1-15-6-9-17(10-7-15)25(33)20-12-16(2)8-11-21(20)35-14-22-30-31-27(36-22)32-24(23(29)26(32)34)18-4-3-5-19(28)13-18/h3-13,23-24H,14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H21BrClN3O4
Molecular Weight 566.83
AlogP 6.06
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 85.53
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 36.0
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 680.0
Phytostimulatory activity in Eleusine coracana (finger mellet) seedlings assessed as vigour index at 40 g/L (Rvb = 567 +/- 0.5 no unit) Eleusine coracana 659.0
Phytostimulatory activity in Eleusine coracana (finger mellet) seedlings assessed as vigour index at 10 g/L (Rvb = 567 +/- 0.5 no unit) Eleusine coracana 633.0
Phytostimulatory activity in Eleusine coracana (finger mellet) seedlings assessed as vigour index at 1 g/L (Rvb = 567 +/- 0.5 no unit) Eleusine coracana 594.0
Induction of seed germination in Eleusine coracana (finger mellet) at 20 g/L (Rvb = 81 +/- 0.40%) Eleusine coracana 86.0 %
Induction of seed germination in Eleusine coracana (finger mellet) at 40 g/L (Rvb = 81 +/- 0.40%) Eleusine coracana 83.0 %
Induction of seed germination in Eleusine coracana (finger mellet) at 10 g/L (Rvb = 81 +/- 0.40%) Eleusine coracana 82.0 %
Induction of seed germination in Eleusine coracana (finger mellet) at 1 g/L (Rvb = 81 +/- 0.40%) Eleusine coracana 80.0 %
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 1.5 %
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 4.0 %
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 4.0 %
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 1.5 %
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 2.5 %
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 6.0 %
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 14.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2289726
PubChem 76323966