3-((R)-2-((R)-2-HYDROXY-2-(4-(N-PHENYLSULFAMOYL)PHENYL)ETHYLAMINO)PROPYL)-1H-INDOL-7-YL METHANESULFONATE

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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 NMACOKKNLCJGHY-KOSHJBKYSA-N
Smiles C[C@H](Cc1c[nH]c2c(OS(=O)(=O)C)cccc12)NC[C@H](O)c3ccc(cc3)S(=O)(=O)Nc4ccccc4
InChI
InChI=1S/C26H29N3O6S2/c1-18(15-20-16-28-26-23(20)9-6-10-25(26)35-36(2,31)32)27-17-24(30)19-11-13-22(14-12-19)37(33,34)29-21-7-4-3-5-8-21/h3-14,16,18,24,27-30H,15,17H2,1-2H3/t18-,24+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H29N3O6S2
Molecular Weight 543.65
AlogP 3.48
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 154.35
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 37.0

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
0.54-19 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.54-19 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260986
PubChem 76315638
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