2-[2-(4-AMINO-5-PHENYL-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 AMWQONZQPHJXBH-SFQUDFHCSA-N
Smiles CO\C=C(\C(=O)OC)/c1ccccc1CSc2nnc(c3ccccc3)n2N
InChI
InChI=1S/C20H20N4O3S/c1-26-12-17(19(25)27-2)16-11-7-6-10-15(16)13-28-20-23-22-18(24(20)21)14-8-4-3-5-9-14/h3-12H,13,21H2,1-2H3/b17-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20N4O3S
Molecular Weight 396.46
AlogP 3.04
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 117.55
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botrytis
- - - - 41
Colletotrichum gossypii
- - - - 64
Dothiorella gregaria
- - - - 76
Fusarium graminearum
- - - - 69
Fusarium oxysporum
- - - - 76
Rhizoctonia solani
- - - - 84

Cross References

Resources Reference
ChEMBL CHEMBL2251268
PubChem 16128212
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