5-{2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ETHYLAMINO]-PROPYL}-BENZO[1,3]DIOXOLE-2,2-DICARBOXYLATE ANION

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Synonyms
Molecule Category Free-form
UNII CF9MRO9QWW
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 FUZBPOHHSBDTJQ-CFOQQKEYSA-L
Smiles [Na+].[Na+].C[C@H](Cc1ccc2OC(Oc2c1)(C(=O)[O-])C(=O)[O-])NC[C@H](O)c3cccc(Cl)c3
InChI
InChI=1S/C20H20ClNO7.2Na/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27;;/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27);;/q;2*+1/p-2/t11-,15+;;/m1../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18ClNO7.2Na
Molecular Weight 465.79
AlogP 0.45
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 125.32
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 29.0

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
220 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
220 - - - -

Cross References

Resources Reference
CAS NUMBER 138908-40-4
ChEMBL CHEMBL32590
FDA SRS CF9MRO9QWW
PubChem 16759149
SureChEMBL SCHEMBL2016430
CONTENTS