2-(3-(2-((R)-2-(3-CHLOROPHENYL)-2-HYDROXYETHYLAMINO)PROPYL)-1H-INDOL-7-YLOXY)ACETIC ACID

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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 FHEYFIGWYQJVDR-UWBLVGDVSA-N
Smiles CC(Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c3cccc(Cl)c3
InChI
InChI=1S/C21H23ClN2O4/c1-13(23-11-18(25)14-4-2-5-16(22)9-14)8-15-10-24-21-17(15)6-3-7-19(21)28-12-20(26)27/h2-7,9-10,13,18,23-25H,8,11-12H2,1H3,(H,26,27)/t13?,18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23ClN2O4
Molecular Weight 402.87
AlogP 0.86
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 94.58
Molecular species ZWITTERION
Aromatic Rings 3.0
Heavy Atoms 28.0

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
0.062-13 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.062-13 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL282190
PubChem 6916441
SureChEMBL SCHEMBL7865766
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