1-(2-(4-CHLOROBENZYLOXY)-5-BROMOBENZYL)-4-(AMINOMETHYL)PIPERIDIN-4-OL

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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 SWFXUXPWVKGLTC-UHFFFAOYSA-N
Smiles NCC1(O)CCN(Cc2cc(Br)ccc2OCc3ccc(Cl)cc3)CC1
InChI
InChI=1S/C20H24BrClN2O2/c21-17-3-6-19(26-13-15-1-4-18(22)5-2-15)16(11-17)12-24-9-7-20(25,14-23)8-10-24/h1-6,11,25H,7-10,12-14,23H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24BrClN2O2
Molecular Weight 439.77
AlogP 3.34
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 58.72
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 26.0

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
- 579.43 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 579.43 - - -

Cross References

Resources Reference
ChEMBL CHEMBL234896
PubChem 44431962
SureChEMBL SCHEMBL5699909
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