ETHYL 1-(2-(4-CHLOROBENZYLOXY)-5-BROMOBENZYL)PIPERIDINE-4-CARBOXYLATE

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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 DTYWUFKXIXTQLH-UHFFFAOYSA-N
Smiles CCOC(=O)C1CCN(Cc2cc(Br)ccc2OCc3ccc(Cl)cc3)CC1
InChI
InChI=1S/C22H25BrClNO3/c1-2-27-22(26)17-9-11-25(12-10-17)14-18-13-19(23)5-8-21(18)28-15-16-3-6-20(24)7-4-16/h3-8,13,17H,2,9-12,14-15H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25BrClNO3
Molecular Weight 466.8
AlogP 5.56
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 38.76
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

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 CHEMBL232412
PubChem 11408704
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