1-(1-(2-(4-CHLOROBENZYLOXY)-5-BROMOBENZYL)PIPERIDIN-4-YL)PIPERAZINE

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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 UTGUYHARYZFXKR-UHFFFAOYSA-N
Smiles Clc1ccc(COc2ccc(Br)cc2CN3CCC(CC3)N4CCNCC4)cc1
InChI
InChI=1S/C23H29BrClN3O/c24-20-3-6-23(29-17-18-1-4-21(25)5-2-18)19(15-20)16-27-11-7-22(8-12-27)28-13-9-26-10-14-28/h1-6,15,22,26H,7-14,16-17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H29BrClN3O
Molecular Weight 478.85
AlogP 4.42
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 27.74
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 29.0

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
- 349.95 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 349.95 - - -

Cross References

Resources Reference
ChEMBL CHEMBL232409
PubChem 44431954
SureChEMBL SCHEMBL5699658
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