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 SNVWNCITPGRSNS-SSDVNMTOSA-N
Smiles CCN1C=C(C(=O)N\N=C\c2ccc(OC)c(OC)c2)C(=O)c3ccc(C)nc13
InChI
InChI=1S/C21H22N4O4/c1-5-25-12-16(19(26)15-8-6-13(2)23-20(15)25)21(27)24-22-11-14-7-9-17(28-3)18(10-14)29-4/h6-12H,5H2,1-4H3,(H,24,27)/b22-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22N4O4
Molecular Weight 394.42
AlogP 2.37
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 93.12
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0
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 40.0 %
Fungicidal activity against Fusarium oxysporum by poisoned food technique Fusarium oxysporum 136.6 ug ml-1
Fungicidal activity against Alternaria porri by poisoned food technique Alternaria porri 102.1 ug ml-1
Fungicidal activity against Rhizoctonia solani by poisoned food technique Rhizoctonia solani 171.7 ug ml-1
Fungicidal activity against Rhizoctonia bataticola by poisoned food technique Rhizoctonia bataticola 284.7 ug ml-1
Fungicidal activity against Athelia rolfsii by poisoned food technique Athelia rolfsii 358.7 ug ml-1

Cross References

Resources Reference
ChEMBL CHEMBL2228619
PubChem 45278128