{2-[4-AMINO-5-(5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YLSULFANYLMETHYL)-4H-[1,2,4]TRIAZOL-3-YLSULFANYLMETHYL]PHENYL}-3-METHOXYACRYLIC 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 JFYRROBSYILYSD-LICLKQGHSA-N
Smiles CO\C=C(\C(=O)OC)/c1ccccc1CSc2nnc(CSc3nc4nc(C)cc(C)n4n3)n2N
InChI
InChI=1S/C22H24N8O3S2/c1-13-9-14(2)30-20(24-13)25-21(28-30)34-12-18-26-27-22(29(18)23)35-11-15-7-5-6-8-16(15)17(10-32-3)19(31)33-4/h5-10H,11-12,23H2,1-4H3/b17-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24N8O3S2
Molecular Weight 512.61
AlogP 2.93
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 185.94
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 35.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botrytis
- - - - 14
Colletotrichum gossypii
- - - - 35
Dothiorella gregaria
- - - - 78
Fusarium graminearum
- - - - 43
Fusarium oxysporum
- - - - 44
Rhizoctonia solani
- - - - 73

Cross References

Resources Reference
ChEMBL CHEMBL2251340
PubChem 16127025
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