JNJ-5207852

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Molecule Category Free-form
UNII 4I9OVB1G7D
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 PTKHFRNHJULJKT-UHFFFAOYSA-N
Smiles C(COc1ccc(CN2CCCCC2)cc1)CN3CCCCC3
InChI
InChI=1S/C20H32N2O/c1-3-12-21(13-4-1)16-7-17-23-20-10-8-19(9-11-20)18-22-14-5-2-6-15-22/h8-11H,1-7,12-18H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H32N2O
Molecular Weight 316.48
AlogP 3.92
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 15.71
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 23.0

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
- - - 0.6 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.6 -

Cross References

Resources Reference
ChEMBL CHEMBL129542
FDA SRS 4I9OVB1G7D
PubChem 2766326
SureChEMBL SCHEMBL3577334
CONTENTS