(E)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-3-METHYL-2-NITROGUANIDINE

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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 SWHRDLPFZQFSLS-UHFFFAOYSA-N
Smiles C\N=C(/NCc1ccc(Cl)nc1)\N[N+](=O)[O-]
InChI
InChI=1S/C8H10ClN5O2/c1-10-8(13-14(15)16)12-5-6-2-3-7(9)11-4-6/h2-4H,5H2,1H3,(H2,10,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10ClN5O2
Molecular Weight 243.65
AlogP 2.94
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 95.13
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Aphis craccivora
- 4.4 - - -
Drosophila melanogaster
- 7.4 - - -
Musca domestica
- 7.1 - - -
Myzus persicae
- 15 - - -
Periplaneta americana
1862.09 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL148390
PubChem 9899597
SureChEMBL SCHEMBL234985
ZINC ZINC13835804
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