(2-(4-CHLOROBENZYLOXY)-5-BROMOPHENYL)METHANAMINE

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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 YKPADUDRSOXMQB-UHFFFAOYSA-N
Smiles NCc1cc(Br)ccc1OCc2ccc(Cl)cc2
InChI
InChI=1S/C14H13BrClNO/c15-12-3-6-14(11(7-12)8-17)18-9-10-1-4-13(16)5-2-10/h1-7H,8-9,17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13BrClNO
Molecular Weight 326.62
AlogP 3.92
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 35.25
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 18.0

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
- 1698.24 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1698.24 - - -

Cross References

Resources Reference
ChEMBL CHEMBL233845
PubChem 11267381
SureChEMBL SCHEMBL5699914
CONTENTS