Structure

InChI Key ZDIGNSYAACHWNL-UHFFFAOYSA-N
Smiles CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
InChI
InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H19BrN2
Molecular Weight 319.25
AlogP 3.93
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 16.13
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - - 44-46
Homo sapiens
- 891.25 - - -

Related Entries

Cross References

Resources Reference
ChEBI 3183
ChEMBL CHEMBL811
DrugBank DB00835
DrugCentral 408
FDA SRS H57G17P2FN
Human Metabolome Database HMDB0001941
Guide to Pharmacology 7133
KEGG C06857
PharmGKB PA448675
PubChem 6834
SureChEMBL SCHEMBL4814