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CHEBI:65349 - mirabegron

ChEBI IDCHEBI:65349
ChEBI Namemirabegron
Stars
DefinitionA monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-amino-1,3-thiazol-4-ylacetic acid with the anilino group of (1R)-2-{[2-(4-aminophenyl)ethyl]amino}-1-phenylethanol. Used for the treatment of overactive bladder syndrome.
Last Modified22 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC21H24N4O2S
Net Charge0
Average Mass396.516
Monoisotopic Mass396.16200
SMILESNc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1
InChIInChI=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
InChIKeyPBAPPPCECJKMCM-IBGZPJMESA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
beta-adrenergic agonist  An agent that selectively binds to and activates β-adrenergic receptors.
Application:
beta-adrenergic agonist  An agent that selectively binds to and activates β-adrenergic receptors.
ChEBI Ontology
Outgoing Relation(s)
mirabegron (CHEBI:65349) has role β-adrenergic agonist (CHEBI:35522)
mirabegron (CHEBI:65349) is a 1,3-thiazoles (CHEBI:38418)
mirabegron (CHEBI:65349) is a aromatic amide (CHEBI:62733)
mirabegron (CHEBI:65349) is a ethanolamines (CHEBI:23981)
mirabegron (CHEBI:65349) is a monocarboxylic acid amide (CHEBI:29347)
IUPAC Name 
2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]acetamide
INN  Source
mirabegronChemIDplus
Brand Name  Source
MyrbetriqChEBI
Manual XrefsDatabases
D09535KEGG DRUG
EP2119700Patent
EP1559427Patent
4382DrugCentral
Registry NumbersSources
Reaxys:11023250Reaxys
CAS:223673-61-8KEGG DRUG
CAS:223673-61-8ChemIDplus
Citations