4-(4-BENZYL-PIPERAZIN-1-YL)-5-CHLORO-1,3-DIHYDRO-INDOL-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 PIPVZEXRFVHTJJ-UHFFFAOYSA-N
Smiles Clc1ccc2NC(=O)Cc2c1N3CCN(Cc4ccccc4)CC3
InChI
InChI=1S/C19H20ClN3O/c20-16-6-7-17-15(12-18(24)21-17)19(16)23-10-8-22(9-11-23)13-14-4-2-1-3-5-14/h1-7H,8-13H2,(H,21,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20ClN3O
Molecular Weight 341.83
AlogP 3.19
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 24.0

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
- - - 8.8-591.3 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 8.8-591.3 -
Rattus norvegicus
- - - 54.8-403 -

Cross References

Resources Reference
ChEMBL CHEMBL330108
PubChem 44323780
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