3-((R)-2-((R)-2-HYDROXY-2-(3-(THIOPHENE-2-SULFONAMIDO)PHENYL)ETHYLAMINO)PROPYL)-1H-INDOL-7-YL PYRIDINE-3-SULFONATE

/static/temp/default.svg Search structure
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 IKLSTZJKPLQBND-CLOONOSVSA-N
Smiles C[C@H](Cc1c[nH]c2c(OS(=O)(=O)c3cccnc3)cccc12)NC[C@H](O)c4cccc(NS(=O)(=O)c5cccs5)c4
InChI
InChI=1S/C28H28N4O6S3/c1-19(30-18-25(33)20-6-2-7-22(15-20)32-40(34,35)27-11-5-13-39-27)14-21-16-31-28-24(21)9-3-10-26(28)38-41(36,37)23-8-4-12-29-17-23/h2-13,15-17,19,25,30-33H,14,18H2,1H3/t19-,25+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H28N4O6S3
Molecular Weight 612.74
AlogP 3.69
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 195.47
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 41.0

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
0.26-22 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.26-22 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL189081
PubChem 44396715
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