(R)-2-(2-(2-METHYLPYRROLIDIN-1-YL)ETHYL)BENZOFURAN-5-CARBONITRILE

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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 CMWZSTIEPYRONB-GFCCVEGCSA-N
Smiles C[C@@H]1CCCN1CCc2oc3ccc(cc3c2)C#N
InChI
InChI=1S/C16H18N2O/c1-12-3-2-7-18(12)8-6-15-10-14-9-13(11-17)4-5-16(14)19-15/h4-5,9-10,12H,2-3,6-8H2,1H3/t12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18N2O
Molecular Weight 254.33
AlogP 3.25
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 40.17
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- - - 0.45 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.45 -

Cross References

Resources Reference
ChEMBL CHEMBL195408
PubChem 11608543
SureChEMBL SCHEMBL2784898
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