CLOTHIANIDINE

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Molecule Category Free-form
UNII 2V9906ABKQ
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 PGOOBECODWQEAB-UHFFFAOYSA-N
Smiles CN\C(=N/[N+](=O)[O-])\NCc1cnc(Cl)s1
InChI
InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8ClN5O2S
Molecular Weight 249.68
AlogP 2.63
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 123.36
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 15.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 4-15
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- - - - 15
Aphis craccivora
- 2.3 - - -
Aphis gossypii
- - - - 72.7
Ceutorhynchus obstrictus
- - - - 52.2
Drosophila melanogaster
- 2.2 - 4 -
Musca domestica
- 1.8 - - -
Myzus persicae
- 9.2 - 0.058-2.7 -
Oryctolagus cuniculus
- - - - 4
Periplaneta americana
1584.89 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL259727
FDA SRS 2V9906ABKQ
PDB CT4
SureChEMBL SCHEMBL21214
ZINC ZINC13827936
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