3-((R)-2-((R)-2-HYDROXY-2-(3-(3-METHYLBUT-2-ENYLAMINO)PHENYL)ETHYLAMINO)PROPYL)-1H-INDOL-7-YL METHANESULFONATE

/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 TZVFBJSCZAMNOI-JPYJTQIMSA-N
Smiles C[C@H](Cc1c[nH]c2c(OS(=O)(=O)C)cccc12)NC[C@H](O)c3cccc(NCC=C(C)C)c3
InChI
InChI=1S/C25H33N3O4S/c1-17(2)11-12-26-21-8-5-7-19(14-21)23(29)16-27-18(3)13-20-15-28-25-22(20)9-6-10-24(25)32-33(4,30)31/h5-11,14-15,18,23,26-29H,12-13,16H2,1-4H3/t18-,23+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H33N3O4S
Molecular Weight 471.61
AlogP 4.27
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 111.83
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 33.0

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
36-160 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
36-160 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL182770
PubChem 44392558
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