(BRL 37,344)(4-{2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ETHYLAMINO]-PROPYL}-PHENOXY)-ACETIC ACID

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Synonyms
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 ZGGNJJJYUVRADP-ACJLOTCBSA-N
Smiles C[C@H](Cc1ccc(OCC(=O)O)cc1)NC[C@H](O)c2cccc(Cl)c2
InChI
InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22ClNO4
Molecular Weight 363.84
AlogP 0.56
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 78.79
Molecular species ZWITTERION
Aromatic Rings 2.0
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
21-1700 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
21-1700 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL284782
PubChem 9841972
SureChEMBL SCHEMBL304308
ZINC ZINC03871771
CONTENTS