(R)-8,9-DICHLORO-2,3,4,4A-TETRAHYDRO-1H,6H-PYRAZINO[1,2-A]QUINOXALIN-5-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 PHGWDAICBXUJDU-SNVBAGLBSA-N
Smiles Clc1cc2NC(=O)[C@H]3CNCCN3c2cc1Cl
InChI
InChI=1S/C11H11Cl2N3O/c12-6-3-8-9(4-7(6)13)16-2-1-14-5-10(16)11(17)15-8/h3-4,10,14H,1-2,5H2,(H,15,17)/t10-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11Cl2N3O
Molecular Weight 272.13
AlogP 1.68
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 44.37
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 17.0

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

Cross References

Resources Reference
ChEMBL CHEMBL303516
PubChem 6604916
SureChEMBL SCHEMBL905974
CONTENTS