SOLABEGRON

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Search structure


Synonyms	Gw427353 Solabegron
Status
Molecule Category	UNKNOWN
UNII	55P6YH9O6N
EPA CompTox	DTXSID50179932


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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

Bioactivity

Mechanism of Action	Action	Reference
Beta-3 adrenergic receptor agonist	AGONIST	PubMed PubMed


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

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	1259	-	-	1585	-

Assay Description	Organism	Bioactivity	Reference
Activity at human beta-3 adrenergic receptor expressed in CHO cells by stimulation of cAMP production	Homo sapiens	3.981 nM
Ratio of pEC50 for human beta-3 adrenergic receptor to pKi for human beta2 adrenergic receptor	Homo sapiens	398.0 nM
Displacement of [125I]cyanopindolol from human cloned beta-1 adrenergic receptor expressed in Sf9 cells	Homo sapiens	398.11 nM

Cross References

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

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).