NITENPYRAM

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Molecule Category Free-form
UNII 3A837VZ81Y
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 CFRPSFYHXJZSBI-DHZHZOJOSA-N
Smiles CCN(Cc1ccc(Cl)nc1)\C(=C\[N+](=O)[O-])\NC
InChI
InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H15ClN4O2
Molecular Weight 270.72
AlogP 1.7
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 73.97
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 0-1
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
- - - - 2.39-2.39
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- - - - 0
Aphis gossypii
- - - - 28.3
Apis mellifera
- 27600-61300 - - -
Drosophila melanogaster
- 11 - - -
Myzus persicae
- 21 - 0.19-3.5 -
Oryctolagus cuniculus
- - - - 1
Torpedo nobiliana
- - - - 2.39-2.39

Cross References

Resources Reference
ChEMBL CHEMBL259728
FDA SRS 3A837VZ81Y
PubChem 3034287
SureChEMBL SCHEMBL25788
ZINC ZINC02381598
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