N-ISOPROPYL-N-(2-(3-NITROPHENOXY)ETHYL)PROPAN-2-AMINE

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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 NCAGUPQQVJNVBH-UHFFFAOYSA-N
Smiles CC(C)N(CCOc1cccc(c1)[N+](=O)[O-])C(C)C
InChI
InChI=1S/C14H22N2O3/c1-11(2)15(12(3)4)8-9-19-14-7-5-6-13(10-14)16(17)18/h5-7,10-12H,8-9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22N2O3
Molecular Weight 266.34
AlogP 3.3
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 58.29
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 19.0

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 CHEMBL2261110
PubChem 76333809
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