4-(4-BENZYLPIPERAZIN-1-YL)INDOLIN-2-ONE

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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 TUVRDSTTWFDDHW-UHFFFAOYSA-N
Smiles O=C1Cc2c(N1)cccc2N3CCN(Cc4ccccc4)CC3
InChI
InChI=1S/C19H21N3O/c23-19-13-16-17(20-19)7-4-8-18(16)22-11-9-21(10-12-22)14-15-5-2-1-3-6-15/h1-8H,9-14H2,(H,20,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21N3O
Molecular Weight 307.39
AlogP 2.52
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 35.58
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

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
- - - 0.56-8.1 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 3-8 -
Rattus norvegicus
- - - 0.56-8.1 -

Cross References

Resources Reference
ChEMBL CHEMBL314952
PubChem 9995379
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