N-(2-(4-CHLOROBENZYLOXY)-5-BROMOBENZYL)ETHANAMINE

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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 ORVDFXFQIBURPI-UHFFFAOYSA-N
Smiles CCNCc1cc(Br)ccc1OCc2ccc(Cl)cc2
InChI
InChI=1S/C16H17BrClNO/c1-2-19-10-13-9-14(17)5-8-16(13)20-11-12-3-6-15(18)7-4-12/h3-9,19H,2,10-11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H17BrClNO
Molecular Weight 354.67
AlogP 4.7
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 21.26
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 20.0

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 CHEMBL233385
PubChem 4716524
SureChEMBL SCHEMBL5700011
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