N-ISOPROPYL-N-(2-(PYRIDIN-3-YLOXY)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 NPHMOOZIRDEOJB-UHFFFAOYSA-N
Smiles CC(C)N(CCOc1cccnc1)C(C)C
InChI
InChI=1S/C13H22N2O/c1-11(2)15(12(3)4)8-9-16-13-6-5-7-14-10-13/h5-7,10-12H,8-9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22N2O
Molecular Weight 222.33
AlogP 2.25
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 25.36
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 16.0

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
- - - 11200 64
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
- - - 11200 64
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 11200 -
Rattus norvegicus
- - - - 64

Cross References

Resources Reference
ChEMBL CHEMBL2261111
PubChem 76312105
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