RAFABEGRON

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Search structure


Synonyms	AD-9677 Aj-9677 Rafabegron TAK-677
Status
Molecule Category	UNKNOWN
UNII	LN3E1Q0SU2
EPA CompTox	DTXSID80179162


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

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

Bioactivity

Mechanism of Action	Action	Reference
Beta-3 adrenergic receptor agonist	AGONIST	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	0-0	-	-	-	-

Assay Description	Organism	Bioactivity	Reference
Agonistic activity against human Beta-1 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing beta3-AR	None	6.4 nM
Agonistic activity against human Beta-2 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing beta3-AR	None	13.0 nM
Agonism of recombinant human beta-3 adrenergic receptor assayed by measuring cAMP accumulation in CHO cells expressing beta3-AR	None	0.062 nM
Agonistic activity against human Beta-3 adrenergic receptor as cAMP accumulation in CHO cells expressing beta3-AR	Homo sapiens	0.016 nM

Cross References

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

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).