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CHEBI:142418 - vibegron

Default Structure
ChEBI IDCHEBI:142418
ChEBI Namevibegron
Stars
DefinitionA pyrrolopyrimidine obtained by formal condensation of the carboxy group of (6S)-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylic acid with the amino group of (R)-[(2R,5S)-5-(4-aminobenzyl)pyrrolidin-2-yl](phenyl)methanol. It is a β3-adrenergic receptor agonist currently in clinical development for the treatment of patients with overactive bladder.
Last Modified17 October 2018
SubmitterBijay
DownloadsMolfile
FormulaC26H28N4O3
Net Charge0
Average Mass444.535
Monoisotopic Mass444.21614
SMILESO=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21
InChIInChI=1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1
InChIKeyDJXRIQMCROIRCZ-XOEOCAAJSA-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)
vibegron (CHEBI:142418) has role β-adrenergic agonist (CHEBI:35522)
vibegron (CHEBI:142418) is a benzenes (CHEBI:22712)
vibegron (CHEBI:142418) is a pyrrolidines (CHEBI:38260)
vibegron (CHEBI:142418) is a pyrrolopyrimidine (CHEBI:38670)
vibegron (CHEBI:142418) is a secondary alcohol (CHEBI:35681)
vibegron (CHEBI:142418) is a secondary amine (CHEBI:32863)
vibegron (CHEBI:142418) is a secondary carboxamide (CHEBI:140325)
IUPAC Name 
(6S)-N-[4-({(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl}methyl)phenyl]-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxamide
INNs  Source
vibegronWHO MedNet
vibegrónWHO MedNet
vibégronWHO MedNet
vibegronumWHO MedNet
Synonym  Source
MK-4618ChemIDplus
Brand Name  Source
BeovaKEGG DRUG
Manual XrefsDatabases
44472635PubChem Compound
D10433KEGG DRUG
Registry NumbersSources
Reaxys:19541234Reaxys
CAS:1190389-15-1ChemIDplus
Citations