N-(3-((R)-2-((R)-1-(1H-INDOL-3-YL)PROPAN-2-YLAMINO)-1-HYDROXYETHYL)PHENYL)THIOPHENE-2-SULFONAMIDE

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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 MHWIKAADEJCYCU-ZHRRBRCNSA-N
Smiles C[C@H](Cc1c[nH]c2ccccc12)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3
InChI
InChI=1S/C23H25N3O3S2/c1-16(12-18-14-25-21-9-3-2-8-20(18)21)24-15-22(27)17-6-4-7-19(13-17)26-31(28,29)23-10-5-11-30-23/h2-11,13-14,16,22,24-27H,12,15H2,1H3/t16-,22+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H25N3O3S2
Molecular Weight 455.59
AlogP 3.71
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 130.83
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 31.0

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
0.88-66 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.88-66 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL185836
PubChem 44396532
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