mirabegron   Click here for help

GtoPdb Ligand ID: 7445

Synonyms: Betmiga® | Myrbetriq® | YM-178
Approved drug PDB Ligand
mirabegron is an approved drug (FDA and EMA (2012))
Compound class: Synthetic organic
Comment: Mirabegron is a β3-adrenoceptor agonist muscle relaxant. It has been reported to exert effects on cellular metabolism in adipocytes. This latter action is β3-adrenoceptor-dependent, and improves glucose handling in vivo [5].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 10
Topological polar surface area 128.51
Molecular weight 396.16
XLogP 1.66
No. Lipinski's rules broken 0
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Canonical SMILES O=C(Cc1csc(n1)N)Nc1ccc(cc1)CCNCC(c1ccccc1)O
Isomeric SMILES O=C(Cc1csc(n1)N)Nc1ccc(cc1)CCNC[C@@H](c1ccccc1)O
InChI InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA and EMA (2012))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8907 mirabegron
Synonyms Click here for help
Betmiga® | Myrbetriq® | YM-178
Database Links Click here for help
Specialist databases
GPCRdb Ligand mirabegron
Reactome Drug Reactome logo R-ALL-9611838
Reactome Reaction Reactome logo R-HSA-9611839
Other databases
CAS Registry No. 223673-61-8
ChEMBL Ligand CHEMBL2095212
DrugBank Ligand DB08893
DrugCentral Ligand 4382
GtoPdb PubChem SID 178104017
PubChem CID 9865528
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UniChem Compound Search for chemical match using the InChIKey PBAPPPCECJKMCM-IBGZPJMESA-N
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Mirabegron (links to external site)
Cat. No. 7070