RITOBEGRON


Synonyms	KUC-7483 Kuc-7483 Ritobegron
Status
Molecule Category	UNKNOWN
UNII	LD86RKR53M


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

Structure


InChI Key	VMMYRRFPMAGXNP-BTYIYWSLSA-N
Smiles	Cc1cc(OCC(=O)O)c(C)cc1CCN[C@@H](C)[C@H](O)c1ccc(O)cc1
InChI	InChI=1S/C21H27NO5/c1-13-11-19(27-12-20(24)25)14(2)10-17(13)8-9-22-15(3)21(26)16-4-6-18(23)7-5-16/h4-7,10-11,15,21-23,26H,8-9,12H2,1-3H3,(H,24,25)/t15-,21-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H27NO5
Molecular Weight	373.45
AlogP	2.73
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	99.02
Molecular species	ZWITTERION
Aromatic Rings	2.0
Heavy Atoms	27.0

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

Cross References

Resources	Reference
ChEMBL	CHEMBL2107773
DrugBank	DB12080
FDA SRS	LD86RKR53M
PubChem	9820882
SureChEMBL	SCHEMBL1404071
ZINC	ZINC000072266295

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).

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).