(1-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)PIPERIDIN-4-YL)METHANAMINE

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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 CZLPVTHTAMFNKP-UHFFFAOYSA-N
Smiles NCC1CCN(Cc2cc(Br)ccc2OCc3ccc(Cl)cc3)CC1
InChI
InChI=1S/C20H24BrClN2O/c21-18-3-6-20(25-14-16-1-4-19(22)5-2-16)17(11-18)13-24-9-7-15(12-23)8-10-24/h1-6,11,15H,7-10,12-14,23H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24BrClN2O
Molecular Weight 423.77
AlogP 4.6
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 38.49
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor
- 1300.17 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1300.17 - - -

Cross References

Resources Reference
ChEMBL CHEMBL234844
PubChem 44431953
SureChEMBL SCHEMBL5699721
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