2-(5-METHOXY-1-(PHENYLSULFONYL)-1H-INDOL-3-YL)-N,N-DIMETHYLETHANAMINE

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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 AIJIQCBYMBZLJD-UHFFFAOYSA-N
Smiles COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c3ccccc3
InChI
InChI=1S/C19H22N2O3S/c1-20(2)12-11-15-14-21(19-10-9-16(24-3)13-18(15)19)25(22,23)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22N2O3S
Molecular Weight 358.45
AlogP 3.86
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 59.92
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 25.0

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
- - - 2.1 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 2.1 -

Cross References

Resources Reference
ChEMBL CHEMBL76237
PubChem 6918542
SureChEMBL SCHEMBL5499070
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