N,N-DIETHYL-2-(3-((R)-2-((R)-2-HYDROXY-2-(3-(THIOPHENE-2-SULFONAMIDO)PHENYL)ETHYLAMINO)PROPYL)-1H-INDOL-7-YLOXY)ACETAMIDE

/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 ABZONQSYSVGCDW-NLFFAJNJSA-N
Smiles CCN(CC)C(=O)COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChI
InChI=1S/C29H36N4O5S2/c1-4-33(5-2)27(35)19-38-26-12-7-11-24-22(17-31-29(24)26)15-20(3)30-18-25(34)21-9-6-10-23(16-21)32-40(36,37)28-13-8-14-39-28/h6-14,16-17,20,25,30-32,34H,4-5,15,18-19H2,1-3H3/t20-,25+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H36N4O5S2
Molecular Weight 584.75
AlogP 3.65
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 160.38
Molecular species BASE
Aromatic Rings 4.0
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
1.3-19 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1.3-19 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261203
PubChem 76319327
CONTENTS