ETHYL(3-((R)-2-((R)-2-HYDROXY-2-(3-(THIOPHENE-2-SULFONAMIDO)PHENYL)ETHYLAMINO)PROPYL)-1H-INDOL-7-YLOXYSULFONYL)METHANOATE

/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 CMGAUMQGUMDUGO-VGSWGCGISA-N
Smiles CCOC(=O)S(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChI
InChI=1S/C26H29N3O8S3/c1-3-36-26(31)40(34,35)37-23-10-5-9-21-19(15-28-25(21)23)13-17(2)27-16-22(30)18-7-4-8-20(14-18)29-39(32,33)24-11-6-12-38-24/h4-12,14-15,17,22,27-30H,3,13,16H2,1-2H3/t17-,22+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H29N3O8S3
Molecular Weight 607.72
AlogP 4.04
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 208.89
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
1.2-58 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1.2-58 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260984
PubChem 76315637
CONTENTS