RAFABEGRON

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII LN3E1Q0SU2
EPA CompTox DTXSID80179162

Structure

InChI Key FHEYFIGWYQJVDR-ACJLOTCBSA-N
Smiles C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(Cl)c1
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+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23ClN2O4
Molecular Weight 402.88
AlogP 3.54
Hydrogen Bond Acceptor 4.0
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

Mechanism of Action Action Reference
Beta-3 adrenergic receptor agonist AGONIST PubMed
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
0.016-13 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.016 - - - -

Target Conservation

Protein: Beta-3 adrenergic receptor
Description: Beta-3 adrenergic receptor
Organism : Homo sapiens
P13945 ENSG00000188778

Cross References

Resources Reference
ChEMBL CHEMBL279260
FDA SRS LN3E1Q0SU2
PubChem 5493324
SureChEMBL SCHEMBL678589
ZINC ZINC000003952725
CONTENTS