N-METHYL-3-PHENYL-N-(2-(2-(4-PROPYLPIPERAZIN-1-YL)THIAZOL-4-YL)ETHYL)PROPAN-1-AMINE TRIHYDROBROMIDE

/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 QCSODCMHQMYJAN-UHFFFAOYSA-N
Smiles Br.Br.Br.CCCN1CCN(CC1)c2nc(CCN(C)CCCc3ccccc3)cs2
InChI
InChI=1S/C22H34N4S.3BrH/c1-3-12-25-15-17-26(18-16-25)22-23-21(19-27-22)11-14-24(2)13-7-10-20-8-5-4-6-9-20;;;/h4-6,8-9,19H,3,7,10-18H2,1-2H3;3*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H37Br3N4S
Molecular Weight 629.33
AlogP 4.72
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 50.85
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 27.0

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
- - 245.47 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - 245.47 - -

Cross References

Resources Reference
ChEMBL CHEMBL2297884
PubChem 76313269
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