THIOPHENE-2-SULFONIC ACID 3-(2-{(R)-(R)-2-HYDROXY-2-[3-(THIOPHENE-2-SULFONYLAMINO)-PHENYL]-ETHYLAMINO}-PROPYL)-1H-INDOL-7-YL ESTER

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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 MHZUEPXBTVAPLN-JPYJTQIMSA-N
Smiles C[C@H](Cc1c[nH]c2c(OS(=O)(=O)c3cccs3)cccc12)NC[C@H](O)c4cccc(NS(=O)(=O)c5cccs5)c4
InChI
InChI=1S/C27H27N3O6S4/c1-18(28-17-23(31)19-6-2-7-21(15-19)30-39(32,33)25-10-4-12-37-25)14-20-16-29-27-22(20)8-3-9-24(27)36-40(34,35)26-11-5-13-38-26/h2-13,15-16,18,23,28-31H,14,17H2,1H3/t18-,23+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H27N3O6S4
Molecular Weight 617.78
AlogP 4.63
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 210.82
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 40.0

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
0.64-49 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.64-49 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL186271
PubChem 44396736
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