2-{4-[3-(4-PYRIDIN-2-YL-PIPERAZIN-1-YL)-PROPOXY]-PHENYL}-1H-BENZOIMIDAZOLE

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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 ZUXITOJFACOGFP-UHFFFAOYSA-N
Smiles C(COc1ccc(cc1)c2nc3ccccc3[nH]2)CN4CCN(CC4)c5ccccn5
InChI
InChI=1S/C25H27N5O/c1-2-7-23-22(6-1)27-25(28-23)20-9-11-21(12-10-20)31-19-5-14-29-15-17-30(18-16-29)24-8-3-4-13-26-24/h1-4,6-13H,5,14-19H2,(H,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H27N5O
Molecular Weight 413.51
AlogP 4.47
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 57.28
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
- - - 8-70 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 8-70 -

Cross References

Resources Reference
ChEMBL CHEMBL314983
PubChem 15817172
SureChEMBL SCHEMBL9006318
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