[2-(4,6-DIMETHYL-PYRIMIDIN-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 ZLVWFPFTMUPBQV-HMMYKYKNSA-N
Smiles CO\N=C(\C(=O)OC)/c1ccccc1CSc2nc(C)cc(C)n2
InChI
InChI=1S/C17H19N3O3S/c1-11-9-12(2)19-17(18-11)24-10-13-7-5-6-8-14(13)15(20-23-4)16(21)22-3/h5-9H,10H2,1-4H3/b20-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19N3O3S
Molecular Weight 345.42
AlogP 3.11
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 7.0
Polar Surface Area 98.97
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botrytis
- - - - 27
Colletotrichum gossypii
- - - - 59
Dothiorella gregaria
- - - - 82
Fusarium graminearum
- - - - 61
Fusarium oxysporum
- - - - 76
Rhizoctonia solani
- - - - 73

Cross References

Resources Reference
ChEMBL CHEMBL2251344
PubChem 16127028
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