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 AJHAWLCKFWDRND-GKTLAHRSSA-N
Smiles Clc1ccc(\C=N\c2ccc(CCc3ccc(cc3)\N=C\c4ccc(Cl)cc4)cc2)cc1
InChI
InChI=1S/C28H22Cl2N2/c29-25-11-3-23(4-12-25)19-31-27-15-7-21(8-16-27)1-2-22-9-17-28(18-10-22)32-20-24-5-13-26(30)14-6-24/h3-20H,1-2H2/b31-19+,32-20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H22Cl2N2
Molecular Weight 457.39
AlogP 8.78
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 24.72
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0
Assay Description Organism Bioactivity Reference
Growth inhibition of Penicillium citrinum at 10 ppm after 96 hr by poisoned food technique Penicillium citrinum 15.0 %
Growth inhibition of Penicillium citrinum at 1000 ppm after 96 hr by poisoned food technique Penicillium citrinum 88.0 %
Growth inhibition of Penicillium citrinum at 100 ppm after 96 hr by poisoned food technique Penicillium citrinum 30.0 %
Growth inhibition of Fusarium oxysporum at 10 ppm after 96 hr by poisoned food technique Fusarium oxysporum 20.0 %
Growth inhibition of Fusarium oxysporum at 1000 ppm after 96 hr by poisoned food technique Fusarium oxysporum 83.0 %
Growth inhibition of Fusarium oxysporum at 100 ppm after 96 hr by poisoned food technique Fusarium oxysporum 47.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2268783