1-[5-BROMO-2-(4-CHLORO-BENZYLOXY)-BENZYL]-4-(4-HYDROXY-PIPERIDIN-1-YLMETHYL)-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 HATILNDJUSATOS-UHFFFAOYSA-N
Smiles OC1CCN(CC2(O)CCN(Cc3cc(Br)ccc3OCc4ccc(Cl)cc4)CC2)CC1
InChI
InChI=1S/C25H32BrClN2O3/c26-21-3-6-24(32-17-19-1-4-22(27)5-2-19)20(15-21)16-28-13-9-25(31,10-14-28)18-29-11-7-23(30)8-12-29/h1-6,15,23,30-31H,7-14,16-18H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H32BrClN2O3
Molecular Weight 523.89
AlogP 3.74
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 56.17
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 32.0

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
- 1099.01 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1099.01 - - -

Cross References

Resources Reference
ChEMBL CHEMBL237896
PubChem 44431965
SureChEMBL SCHEMBL5699908
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