N-(2-(3-NITROPHENOXY)ETHYL)-N-PHENYLANILINE

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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 HKLSRKKPXIUNMT-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cccc(OCCN(c2ccccc2)c3ccccc3)c1
InChI
InChI=1S/C20H18N2O3/c23-22(24)19-12-7-13-20(16-19)25-15-14-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16H,14-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18N2O3
Molecular Weight 334.37
AlogP 5.11
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 58.29
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
- - - - 0
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
- - - - 0
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 0

Cross References

Resources Reference
ChEMBL CHEMBL2260880
PubChem 76308425
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