METHOXYIMINO-[2-(4-OXO-4H-THIOCHROMEN-2-YLSULFANYL-METHYL)-PHENYL]ACETIC 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 KZLXPIKMCDCMKF-XUTLUUPISA-N
Smiles CO\N=C(\C(=O)OC)/c1ccccc1CSC2=CC(=O)c3ccccc3S2
InChI
InChI=1S/C20H17NO4S2/c1-24-20(23)19(21-25-2)14-8-4-3-7-13(14)12-26-18-11-16(22)15-9-5-6-10-17(15)27-18/h3-11H,12H2,1-2H3/b21-19+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17NO4S2
Molecular Weight 399.48
AlogP 4.6
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 7.0
Polar Surface Area 115.56
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botrytis
- - - - 23
Colletotrichum gossypii
- - - - 48
Dothiorella gregaria
- - - - 19
Fusarium graminearum
- - - - 61
Fusarium oxysporum
- - - - 44
Rhizoctonia solani
- - - - 73

Cross References

Resources Reference
ChEMBL CHEMBL2251343
PubChem 16127027
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