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

/static/temp/default.svg Search structure
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 YEBWFZBYQOGEEH-UHFFFAOYSA-N
Smiles CCCSc1ccccc1N2CCN(CCCOc3ccc(cc3)c4nc5ccccc5[nH]4)CC2
InChI
InChI=1S/C29H34N4OS/c1-2-22-35-28-11-6-5-10-27(28)33-19-17-32(18-20-33)16-7-21-34-24-14-12-23(13-15-24)29-30-25-8-3-4-9-26(25)31-29/h3-6,8-15H,2,7,16-22H2,1H3,(H,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H34N4OS
Molecular Weight 486.67
AlogP 6.5
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 69.69
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 35.0

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
- - - 1.3-8 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 1.3-8 -

Cross References

Resources Reference
ChEMBL CHEMBL87478
PubChem 10074155
SureChEMBL SCHEMBL9006340
CONTENTS