[2-(1H-BENZOIMIDAZOL-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 XBXOSKNVPBEDFQ-LTGZKZEYSA-N
Smiles CO\N=C(\C(=O)OC)/c1ccccc1CSc2nc3ccccc3[nH]2
InChI
InChI=1S/C18H17N3O3S/c1-23-17(22)16(21-24-2)13-8-4-3-7-12(13)11-25-18-19-14-9-5-6-10-15(14)20-18/h3-10H,11H2,1-2H3,(H,19,20)/b21-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17N3O3S
Molecular Weight 355.41
AlogP 3.86
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 101.87
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botrytis
- - - - 77
Colletotrichum gossypii
- - - - 82
Dothiorella gregaria
- - - - 87
Fusarium graminearum
- - - - 69
Fusarium oxysporum
- - - - 72
Rhizoctonia solani
- - - - 90

Cross References

Resources Reference
ChEMBL CHEMBL2251345
PubChem 16127029
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