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 WKOYKPIGWATIQF-WPWMEQJKSA-N
Smiles CO\N=C(\C(=O)OC)/c1ccccc1CSc2oc(CSc3nc4nc(C)cc(C)n4n3)nn2
InChI
InChI=1S/C21H21N7O4S2/c1-12-9-13(2)28-19(22-12)23-20(26-28)33-11-16-24-25-21(32-16)34-10-14-7-5-6-8-15(14)17(27-31-4)18(29)30-3/h5-9H,10-11H2,1-4H3/b27-17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21N7O4S2
Molecular Weight 499.57
AlogP 3.53
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 10.0
Polar Surface Area 180.49
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 34.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Colletotrichum gossypii assessed as inhibition rate at 50 ug/mL Colletotrichum gossypii 36.0 %
Antifungal activity against Dothiorella gregaria assessed as inhibition rate at 50 ug/mL Dothiorella gregaria 70.0 %
Antifungal activity against Fusarium graminearum assessed as inhibition rate at 50 ug/mL Fusarium graminearum 41.0 %
Antifungal activity against Rhizoctonia solani assessed as inhibition rate at 50 ug/mL Rhizoctonia solani 88.0 %
Antifungal activity against Botrytis cinereapers assessed as inhibition rate at 50 ug/mL Botrytis 77.0 %
Antifungal activity against Fusarium oxysporum assessed as inhibition rate at 50 ug/mL Fusarium oxysporum 63.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2251348
PubChem 16127105