5-(3-(4-(4-CHLOROPHENYL)PIPERAZIN-1-YL)PROPYL)-1H-BENZO[D]IMIDAZOLE-2(3H)-THIONE

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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 VMOGNRMSGFMLFQ-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)N2CCN(CCCc3ccc4NC(=S)Nc4c3)CC2
InChI
InChI=1S/C20H23ClN4S/c21-16-4-6-17(7-5-16)25-12-10-24(11-13-25)9-1-2-15-3-8-18-19(14-15)23-20(26)22-18/h3-8,14H,1-2,9-13H2,(H2,22,23,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23ClN4S
Molecular Weight 386.94
AlogP 5.68
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 62.63
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

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
- - - 20 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 20 -

Cross References

Resources Reference
ChEMBL CHEMBL2298820
PubChem 11773599
SureChEMBL SCHEMBL6820627
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