2-{4-[4-(2-METHYLTHIAZOL-4-YL)PHENETHYL]PIPERAZIN-1-YL}-3-METHOXYQUINOXALINE

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Molecule Category Free-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 KAJSJSOBISVCDE-UHFFFAOYSA-N
Smiles COc1nc2ccccc2nc1N3CCN(CCc4ccc(cc4)c5csc(C)n5)CC3
InChI
InChI=1S/C25H27N5OS/c1-18-26-23(17-32-18)20-9-7-19(8-10-20)11-12-29-13-15-30(16-14-29)24-25(31-2)28-22-6-4-3-5-21(22)27-24/h3-10,17H,11-16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H27N5OS
Molecular Weight 445.58
AlogP 5.04
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 82.62
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

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 Dopamine receptor
- - - - 82
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - - 68
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 62-85
Rattus norvegicus
- - - - 68-82

Cross References

Resources Reference
ChEMBL CHEMBL2299228
PubChem 76324274
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