4-{4-[2-(4-(2-CHLOROQUINOXALIN-3-YL)PIPERAZIN-1-YL)ETHYL]PHENYL}-THIAZOL-2-OL

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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 BNCAESZMAFAMKO-UHFFFAOYSA-N
Smiles Oc1nc(cs1)c2ccc(CCN3CCN(CC3)c4nc5ccccc5nc4Cl)cc2
InChI
InChI=1S/C23H22ClN5OS/c24-21-22(26-19-4-2-1-3-18(19)25-21)29-13-11-28(12-14-29)10-9-16-5-7-17(8-6-16)20-15-31-23(30)27-20/h1-8,15H,9-14H2,(H,27,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22ClN5OS
Molecular Weight 451.97
AlogP 5.43
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 93.62
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 31.0

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
- - - - 0
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - - 0
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 50-60
Rattus norvegicus
- - - - 0-0

Cross References

Resources Reference
ChEMBL CHEMBL2299239
CONTENTS