1-BENZYL-4-(5-CHLORO-1H-INDOL-4-YL)PYRAZINE-1,4-DIIUM

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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 NUZVTKAQWGCWOR-UHFFFAOYSA-O
Smiles Clc1ccc2[nH]ccc2c1[n+]3cc[n+](Cc4ccccc4)cc3
InChI
InChI=1S/C19H15ClN3/c20-17-6-7-18-16(8-9-21-18)19(17)23-12-10-22(11-13-23)14-15-4-2-1-3-5-15/h1-13H,14H2/q+1/p+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H16ClN3
Molecular Weight 321.8
AlogP 5.16
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 23.54
Molecular species NEUTRAL
Aromatic Rings 4.0
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
- - - 1.7-95.3 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 1.7-95.3 -
Rattus norvegicus
- - - 9.1-42.3 -

Cross References

Resources Reference
ChEMBL CHEMBL2298810
PubChem 76316875
CONTENTS