[2-(5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-A]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 MCISOWKPCQZINR-PXLXIMEGSA-N
Smiles CO\N=C(\C(=O)OC)/c1ccccc1CSc2nc3nc(C)cc(C)n3n2
InChI
InChI=1S/C18H19N5O3S/c1-11-9-12(2)23-17(19-11)20-18(21-23)27-10-13-7-5-6-8-14(13)15(22-26-4)16(24)25-3/h5-9H,10H2,1-4H3/b22-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19N5O3S
Molecular Weight 385.44
AlogP 3.3
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 7.0
Polar Surface Area 116.27
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botrytis
- - - - 14
Colletotrichum gossypii
- - - - 35
Dothiorella gregaria
- - - - 78
Fusarium graminearum
- - - - 50
Fusarium oxysporum
- - - - 50
Rhizoctonia solani
- - - - 69

Cross References

Resources Reference
ChEMBL CHEMBL2251347
PubChem 16127031
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