(S)-3-(AZETIDIN-2-YLMETHOXY)PYRIDINE

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Synonyms
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 XKFMBGWHHBCWCD-QMMMGPOBSA-N
Smiles C(Oc1cccnc1)[C@@H]2CCN2
InChI
InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12N2O
Molecular Weight 164.2
AlogP 0.18
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 34.15
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 12.0

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
- - - 0.04 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
- - - 0.04 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.04 -

Cross References

Resources Reference
ChEMBL CHEMBL59986
PubChem 5310969
SureChEMBL SCHEMBL676026
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