DINOTEFURAN

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Molecule Category Free-form
UNII 1W509710WF
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 YKBZOVFACRVRJN-UHFFFAOYSA-N
Smiles CN\C(=N\CC1CCOC1)\N[N+](=O)[O-]
InChI
InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14N4O3
Molecular Weight 202.21
AlogP 1.6
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 91.47
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 14.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 3-3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- - - - 3
Aphis gossypii
- - - - 82.2
Drosophila melanogaster
- 5000 - 76 -
Myzus persicae
- 5000 - 3.2-336 -
Oryctolagus cuniculus
- - - - 3

Cross References

Resources Reference
ChEMBL CHEMBL2228155
FDA SRS 1W509710WF
PubChem 197701
SureChEMBL SCHEMBL26337
CONTENTS