N1-BENZENESULFONYL-3-(N,N-DIMETHYLAMINOETHYL)-1H-PYRROLO[3,2-C]PYRIDINE

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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 GLIKXGUKJACLEU-UHFFFAOYSA-N
Smiles CN(C)CCc1cn(c2ccncc12)S(=O)(=O)c3ccccc3
InChI
InChI=1S/C17H19N3O2S/c1-19(2)11-9-14-13-20(17-8-10-18-12-16(14)17)23(21,22)15-6-4-3-5-7-15/h3-8,10,12-13H,9,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19N3O2S
Molecular Weight 329.42
AlogP 2.73
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 63.58
Molecular species BASE
Aromatic Rings 3.0
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 Serotonin receptor
- - - 84 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 84 -

Cross References

Resources Reference
ChEMBL CHEMBL2260374
PubChem 71463516
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