2-(3-((R)-2-((R)-2-HYDROXY-2-(3-(THIOPHENE-2-SULFONAMIDO)PHENYL)ETHYLAMINO)PROPYL)-1H-INDOL-7-YLOXY)ACETIC ACID

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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 WATLMDUSELNTHD-IERDGZPVSA-N
Smiles C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3
InChI
InChI=1S/C25H27N3O6S2/c1-16(11-18-13-27-25-20(18)7-3-8-22(25)34-15-23(30)31)26-14-21(29)17-5-2-6-19(12-17)28-36(32,33)24-9-4-10-35-24/h2-10,12-13,16,21,26-29H,11,14-15H2,1H3,(H,30,31)/t16-,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H27N3O6S2
Molecular Weight 529.63
AlogP 0.47
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 177.36
Molecular species ZWITTERION
Aromatic Rings 4.0
Heavy Atoms 36.0

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
1.7-180 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1.7-180 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL188196
PubChem 44396568
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