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

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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 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
Number of Rotational Bond 10.0
Polar Surface Area 180.49
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botrytis
- - - - 77
Colletotrichum gossypii
- - - - 36
Dothiorella gregaria
- - - - 70
Fusarium graminearum
- - - - 41
Fusarium oxysporum
- - - - 63
Rhizoctonia solani
- - - - 88

Cross References

Resources Reference
ChEMBL CHEMBL2251348
PubChem 16127105
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