THIOPHENE-2-SULFONIC ACID (3-{(R)-1-HYDROXY-2-[(R)-2-(7-METHOXY-1H-INDOL-3-YL)-1-METHYL-ETHYLAMINO]-ETHYL}-PHENYL)-AMIDE

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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 GGFAWZQZGYUXOY-IERDGZPVSA-N
Smiles COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChI
InChI=1S/C24H27N3O4S2/c1-16(12-18-14-26-24-20(18)8-4-9-22(24)31-2)25-15-21(28)17-6-3-7-19(13-17)27-33(29,30)23-10-5-11-32-23/h3-11,13-14,16,21,25-28H,12,15H2,1-2H3/t16-,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H27N3O4S2
Molecular Weight 485.62
AlogP 3.69
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 140.07
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 33.0

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 Adrenergic receptor
0.55-29 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.55-29 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL361505
CONTENTS