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

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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 ISUYFFNBRDGZNT-UHFFFAOYSA-N
Smiles Br.Br.CCCN1CCN(CC1)c2nc(CCN(C)C(=O)c3ccccc3)cs2
InChI
InChI=1S/C20H28N4OS.2BrH/c1-3-10-23-12-14-24(15-13-23)20-21-18(16-26-20)9-11-22(2)19(25)17-7-5-4-6-8-17;;/h4-8,16H,3,9-15H2,1-2H3;2*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H30Br2N4OS
Molecular Weight 534.35
AlogP 3.28
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 67.92
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

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
- - 2238.72 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - 2238.72 - -

Cross References

Resources Reference
ChEMBL CHEMBL2297881
PubChem 76334973
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