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 JNDVXDJIDABGIQ-UFFVCSGVSA-N
Smiles CCN1C=C(C(=O)N\N=C\c2ccc(F)cc2)C(=O)c3ccc(C)nc13
InChI
InChI=1S/C19H17FN4O2/c1-3-24-11-16(17(25)15-9-4-12(2)22-18(15)24)19(26)23-21-10-13-5-7-14(20)8-6-13/h4-11H,3H2,1-2H3,(H,23,26)/b21-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H17FN4O2
Molecular Weight 352.36
AlogP 2.61
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 74.66
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against adult Callosobruchus maculatus assessed as mortality at 0.1% at 27 +/-1 degC after 24 hr by contact based film residue method Callosobruchus maculatus 10.0 %
Insecticidal activity against third-instar larval stage of prestarved Spodoptera litura in castor leaf assessed as mortality at 0.1% treated for 2 secs before larval infestation measured after 24 hr by feeding method Spodoptera litura 50.0 %
Fungicidal activity against Fusarium oxysporum by poisoned food technique Fusarium oxysporum 79.9 ug ml-1
Fungicidal activity against Alternaria porri by poisoned food technique Alternaria porri 64.8 ug ml-1
Fungicidal activity against Rhizoctonia solani by poisoned food technique Rhizoctonia solani 234.5 ug ml-1
Fungicidal activity against Rhizoctonia bataticola by poisoned food technique Rhizoctonia bataticola 243.7 ug ml-1
Fungicidal activity against Athelia rolfsii by poisoned food technique Athelia rolfsii 219.9 ug ml-1

Cross References

Resources Reference
ChEMBL CHEMBL2228723
PubChem 45277809