SOLABEGRON

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Synonyms
Status
Molecule Category Free-form
UNII 55P6YH9O6N
EPA CompTox DTXSID50179932

Structure

InChI Key LLDXOPKUNJTIRF-QFIPXVFZSA-N
Smiles O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChI
InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H23ClN2O3
Molecular Weight 410.9
AlogP 4.44
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 81.59
Molecular species ZWITTERION
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Beta-3 adrenergic receptor agonist AGONIST PubMed 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
3.981 - - 398-398.11 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
3.981 - - 398-398.11 -

Target Conservation

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

Cross References

Resources Reference
ChEBI 141346
ChEMBL CHEMBL208427
DrugBank DB06190
FDA SRS 55P6YH9O6N
Guide to Pharmacology 9512
PubChem 9887812
SureChEMBL SCHEMBL2596555
ZINC ZINC000001547346
CONTENTS