1-(2-(4-CHLOROBENZYLOXY)-5-BROMOBENZYL)-4-(TRIFLUOROMETHYL)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 WFSMTSDNZOMDND-UHFFFAOYSA-N
Smiles OC1(CCN(Cc2cc(Br)ccc2OCc3ccc(Cl)cc3)CC1)C(F)(F)F
InChI
InChI=1S/C20H20BrClF3NO2/c21-16-3-6-18(28-13-14-1-4-17(22)5-2-14)15(11-16)12-26-9-7-19(27,8-10-26)20(23,24)25/h1-6,11,27H,7-10,12-13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20BrClF3NO2
Molecular Weight 478.73
AlogP 5.18
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 32.7
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
- 579.43 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 579.43 - - -

Cross References

Resources Reference
ChEMBL CHEMBL393004
PubChem 44431959
SureChEMBL SCHEMBL5699924
CONTENTS