N-METHYL-4-NITRO-N-(2-(2-(4-PROPYLPIPERAZIN-1-YL)THIAZOL-5-YL)ETHYL)BENZAMIDE DIHYDROBROMIDE

/static/temp/default.svg Search structure
Molecule Category Salt-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 JEEONKUKCCZUNM-UHFFFAOYSA-N
Smiles Br.Br.CCCN1CCN(CC1)c2ncc(CCN(C)C(=O)c3ccc(cc3)[N+](=O)[O-])s2
InChI
InChI=1S/C20H27N5O3S.2BrH/c1-3-9-23-11-13-24(14-12-23)20-21-15-18(29-20)8-10-22(2)19(26)16-4-6-17(7-5-16)25(27)28;;/h4-7,15H,3,8-14H2,1-2H3;2*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H29Br2N5O3S
Molecular Weight 579.35
AlogP 3.04
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 113.73
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- - 17.38 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - 17.38 - -

Cross References

Resources Reference
ChEMBL CHEMBL2297872
PubChem 76327707
CONTENTS