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 NCVDBHXXNOWBEZ-UHFFFAOYSA-N
Smiles Cc1ccc(OCc2oc(nn2)N3C(C(Cl)C3=O)c4cccc(Br)c4)c(c1)C(=O)c5ccccc5
InChI
InChI=1S/C26H19BrClN3O4/c1-15-10-11-20(19(12-15)24(32)16-6-3-2-4-7-16)34-14-21-29-30-26(35-21)31-23(22(28)25(31)33)17-8-5-9-18(27)13-17/h2-13,22-23H,14H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H19BrClN3O4
Molecular Weight 552.8
AlogP 5.57
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 35.0
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 589.0
Phytostimulatory activity in Eleusine coracana (finger mellet) seedlings assessed as vigour index at 40 g/L (Rvb = 567 +/- 0.5 no unit) Eleusine coracana 620.0
Phytostimulatory activity in Eleusine coracana (finger mellet) seedlings assessed as vigour index at 10 g/L (Rvb = 567 +/- 0.5 no unit) Eleusine coracana 569.0
Phytostimulatory activity in Eleusine coracana (finger mellet) seedlings assessed as vigour index at 1 g/L (Rvb = 567 +/- 0.5 no unit) Eleusine coracana 565.0
Induction of seed germination in Eleusine coracana (finger mellet) at 20 g/L (Rvb = 81 +/- 0.40%) Eleusine coracana 84.0 %
Induction of seed germination in Eleusine coracana (finger mellet) at 40 g/L (Rvb = 81 +/- 0.40%) Eleusine coracana 86.0 %
Induction of seed germination in Eleusine coracana (finger mellet) at 10 g/L (Rvb = 81 +/- 0.40%) Eleusine coracana 81.0 %
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 2.0 %
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 2.5 %
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 3.5 %
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 12.0 %
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 1.0 %
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 4.5 %
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 15.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2289734
PubChem 76320329