(Z)-2-ETHOXYETHYL 2-CYANO-4-METHYL-3-((TETRAHYDROFURAN-2-YL)METHYLAMINO)PENT-2-ENOATE

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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 JUHKDGKSIATYLL-PFONDFGASA-N
Smiles CCOCCOC(=O)\C(=C(/NCC1CCCO1)\C(C)C)\C#N
InChI
InChI=1S/C16H26N2O4/c1-4-20-8-9-22-16(19)14(10-17)15(12(2)3)18-11-13-6-5-7-21-13/h12-13,18H,4-9,11H2,1-3H3/b15-14-

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H26N2O4
Molecular Weight 310.39
AlogP 1.41
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 80.58
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Alternaria solani
- - - - 14.3
Amaranthus retroflexus
- - - - 3.2-100
Botryosphaeria berengeriana
- - - - 18.2
Brassica napus
- - - - 65-97.2
Cladosporium cucumerinum
- - - - 0
Digitaria sanguinalis
- - - - 32.1-100
Fusarium graminearum
- - - - 33.3
Medicago sativa
- - - - 20.3-60.5
Mycosphaerella arachidis
- - - - 28.6
Spinacia oleracea
- 6918.31 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2227979
PubChem 16127111
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