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 UCWWJRKCAZOUHU-OQKWZONESA-N
Smiles CO\C=C(\C(=O)OC)/c1ccccc1COc2nc(Nc3ccccc3)nc4CCCCc24
InChI
InChI=1S/C26H27N3O4/c1-31-17-22(25(30)32-2)20-13-7-6-10-18(20)16-33-24-21-14-8-9-15-23(21)28-26(29-24)27-19-11-4-3-5-12-19/h3-7,10-13,17H,8-9,14-16H2,1-2H3,(H,27,28,29)/b22-17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H27N3O4
Molecular Weight 445.51
AlogP 5.49
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 82.57
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0
Assay Description Organism Bioactivity Reference
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) infected kidney bean leaf assessed as mortality at 10 mg/l measured after 48 hr in greenhouse conditions relative to control Tetranychus cinnabarinus 50.0 %
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) infected kidney bean leaf assessed as mortality at 40 mg/l measured after 48 hr in greenhouse conditions relative to control Tetranychus cinnabarinus 85.0 %
Acaricidal activity against Tetranychus cinnabarinus (carmine spider mite) infected kidney bean leaf assessed as mortality at 600 mg/l measured after 48 hr in greenhouse conditions relative to control Tetranychus cinnabarinus 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2392680
PubChem 71654784