(1R)-1-(3-CHLOROPHENYL)-2-(1-(7-METHOXY-1H-INDOL-3-YL)PROPAN-2-YLAMINO)ETHANOL

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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 YJSBONOKYYPFLW-UWBLVGDVSA-N
Smiles COc1cccc2c(CC(C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12
InChI
InChI=1S/C20H23ClN2O2/c1-13(22-12-18(24)14-5-3-6-16(21)10-14)9-15-11-23-20-17(15)7-4-8-19(20)25-2/h3-8,10-11,13,18,22-24H,9,12H2,1-2H3/t13?,18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23ClN2O2
Molecular Weight 358.86
AlogP 4.08
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 57.28
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 25.0

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
0.13-5.2 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.13-5.2 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL416012
PubChem 9906822
SureChEMBL SCHEMBL7859235
CONTENTS