METHANESULFONIC ACID 3-[(R)-2-((R)-2-HYDROXY-2-{3-[(NAPHTHALEN-2-YLMETHYL)-AMINO]-PHENYL}-ETHYLAMINO)-PROPYL]-1H-INDOL-7-YL ESTER

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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 YQMMWNSOEMZESN-PBBNMVCDSA-N
Smiles C[C@H](Cc1c[nH]c2c(OS(=O)(=O)C)cccc12)NC[C@H](O)c3cccc(NCc4ccc5ccccc5c4)c3
InChI
InChI=1S/C31H33N3O4S/c1-21(15-26-19-34-31-28(26)11-6-12-30(31)38-39(2,36)37)32-20-29(35)25-9-5-10-27(17-25)33-18-22-13-14-23-7-3-4-8-24(23)16-22/h3-14,16-17,19,21,29,32-35H,15,18,20H2,1-2H3/t21-,29+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H33N3O4S
Molecular Weight 543.68
AlogP 5.29
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 5.0
Heavy Atoms 39.0

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
2.9-44 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2.9-44 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL183552
PubChem 44392542
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