2-{2-[5-(5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YLSULFANYLMETHYL)-4-PHENYL-4H-[1,2,4]TRIAZOL-3-YLSULFANYLMETHYL]PHENYL}-3-METHOXYACRYLIC ACID METHYL ESTER

/static/temp/default.svg Search structure
Molecule Category Free-form
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 GWQFBVPYBJEXMC-HZHRSRAPSA-N
Smiles CO\C=C(\C(=O)OC)/c1ccccc1CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)n2c5ccccc5
InChI
InChI=1S/C28H27N7O3S2/c1-18-14-19(2)35-26(29-18)30-27(33-35)39-17-24-31-32-28(34(24)21-11-6-5-7-12-21)40-16-20-10-8-9-13-22(20)23(15-37-3)25(36)38-4/h5-15H,16-17H2,1-4H3/b23-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H27N7O3S2
Molecular Weight 573.69
AlogP 5.2
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 11.0
Polar Surface Area 159.92
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 40.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botrytis
- - - - 7
Colletotrichum gossypii
- - - - 17
Dothiorella gregaria
- - - - 11
Fusarium graminearum
- - - - 36
Fusarium oxysporum
- - - - 40
Rhizoctonia solani
- - - - 37

Cross References

Resources Reference
ChEMBL CHEMBL2251341
PubChem 16127026
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