N-METHYL-4-{4-[2-(4-(QUINOXALIN-2-YL)PIPERAZIN-1-YL)ETHYL]PHENYL}THIAZOL-2-AMINE

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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 RTGSOJYTSIOKRD-UHFFFAOYSA-N
Smiles CNc1nc(cs1)c2ccc(CCN3CCN(CC3)c4cnc5ccccc5n4)cc2
InChI
InChI=1S/C24H26N6S/c1-25-24-28-22(17-31-24)19-8-6-18(7-9-19)10-11-29-12-14-30(15-13-29)23-16-26-20-4-2-3-5-21(20)27-23/h2-9,16-17H,10-15H2,1H3,(H,25,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H26N6S
Molecular Weight 430.57
AlogP 4.61
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 85.42
Molecular species NEUTRAL
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
- - - - 57
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 25-60
Rattus norvegicus
- - - - 0-57

Cross References

Resources Reference
ChEMBL CHEMBL2299230
PubChem 76327840
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