2-(4-(3-(4-(4-CHLOROPHENYL)PIPERAZIN-1-YL)PROPOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE

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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 BMPOKXVXNLPKTD-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)N2CCN(CCCOc3ccc(cc3)c4nc5ccccc5[nH]4)CC2
InChI
InChI=1S/C26H27ClN4O/c27-21-8-10-22(11-9-21)31-17-15-30(16-18-31)14-3-19-32-23-12-6-20(7-13-23)26-28-24-4-1-2-5-25(24)29-26/h1-2,4-13H,3,14-19H2,(H,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H27ClN4O
Molecular Weight 446.97
AlogP 5.75
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 44.39
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
- - - 27-865 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 27-865 -

Cross References

Resources Reference
ChEMBL CHEMBL87260
PubChem 15817167
SureChEMBL SCHEMBL9006355
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