N-BENZYL-1-(5-BROMO-2-(4-CHLOROBENZYLOXY)PHENYL)-N-METHYLMETHANAMINE

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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 ZUOWRTNMBWVLDP-UHFFFAOYSA-N
Smiles CN(Cc1ccccc1)Cc2cc(Br)ccc2OCc3ccc(Cl)cc3
InChI
InChI=1S/C22H21BrClNO/c1-25(14-17-5-3-2-4-6-17)15-19-13-20(23)9-12-22(19)26-16-18-7-10-21(24)11-8-18/h2-13H,14-16H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21BrClNO
Molecular Weight 430.77
AlogP 6.47
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 12.47
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 26.0

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
- 10092.53 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 10092.53 - - -

Cross References

Resources Reference
ChEMBL CHEMBL233635
PubChem 11224188
SureChEMBL SCHEMBL5699684
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