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 ZJXAMZMRGOYWOO-JWGURIENSA-N
Smiles COc1ccc(CCNC(=O)\C=C(/c2ccnc(Cl)c2)\c3ccc(C)c(C)c3)cc1OC
InChI
InChI=1S/C26H27ClN2O3/c1-17-5-7-20(13-18(17)2)22(21-10-12-28-25(27)15-21)16-26(30)29-11-9-19-6-8-23(31-3)24(14-19)32-4/h5-8,10,12-16H,9,11H2,1-4H3,(H,29,30)/b22-16-

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H27ClN2O3
Molecular Weight 450.96
AlogP 5.55
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 60.45
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 200 mg/L after 72 hr relative to control Bursaphelenchus xylophilus 21.64 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 200 mg/L after 48 hr relative to control Bursaphelenchus xylophilus 17.81 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as mortality at 200 mg/L after 24 hr relative to control Bursaphelenchus xylophilus 8.63 %
Antifungal activity against Colletotrichum lindemuthianum assessed as inhibition of mycelium growth at 50 ug/ml relative to control Colletotrichum lindemuthianum 23.88 %
Antifungal activity against Sclerotinia sclerotiorum assessed as inhibition of mycelium growth at 50 ug/ml relative to control Sclerotinia sclerotiorum 28.0 %
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of mycelium growth at 50 ug/ml relative to control Botryotinia fuckeliana 33.0 %
Antifungal activity against Phytophthora parasitica assessed as inhibition of mycelium growth at 50 ug/ml relative to control Phytophthora parasitica 14.17 %
Antifungal activity against Puccinia asparagi assessed as inhibition of mycelium growth at 50 ug/ml relative to control Puccinia asparagi 23.88 %
Antifungal activity against Rhizoctonia solani assessed as inhibition of mycelium growth at 50 ug/ml relative to control Rhizoctonia solani 23.81 %
Antifungal activity against Valsa mali assessed as inhibition of mycelium growth at 50 ug/ml relative to control Valsa mali 36.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2272430
PubChem 76308873