N-METHYL-5-PHENYL-N-(2-(2-(4-PROPYLPIPERAZIN-1-YL)THIAZOL-4-YL)ETHYL)PENTAN-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 ICCDZPPAJKTZAV-UHFFFAOYSA-N
Smiles Br.Br.Br.CCCN1CCN(CC1)c2nc(CCN(C)CCCCCc3ccccc3)cs2
InChI
InChI=1S/C24H38N4S.3BrH/c1-3-14-27-17-19-28(20-18-27)24-25-23(21-29-24)13-16-26(2)15-9-5-8-12-22-10-6-4-7-11-22;;;/h4,6-7,10-11,21H,3,5,8-9,12-20H2,1-2H3;3*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H41Br3N4S
Molecular Weight 657.39
AlogP 5.63
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 50.85
Molecular species BASE
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
- - 204.17 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - 204.17 - -

Cross References

Resources Reference
ChEMBL CHEMBL2297882
PubChem 76327709
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