CHEBI:142418 - vibegron

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name vibegron
ChEBI ID CHEBI:142418
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Bijay
Supplier Information
Download Molfile XML SDF
Formula C26H28N4O3
Net Charge 0
Average Mass 444.527
Monoisotopic Mass 444.21614
InChI InChI=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
InChIKey DJXRIQMCROIRCZ-XOEOCAAJSA-N
SMILES C(NC1=CC=C(C=C1)C[C@@H]2CC[C@@H](N2)[C@@H](C3=CC=CC=C3)O)([C@H]4N5C(C=CN=C5CC4)=O)=O
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): beta-adrenergic agonist
An agent that selectively binds to and activates beta-adrenergic receptors.
Application(s): beta-adrenergic agonist
An agent that selectively binds to and activates beta-adrenergic receptors.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
vibegron WHO MedNet
vibégron WHO MedNet
vibegrón WHO MedNet
vibegronum WHO MedNet
Synonym Source
MK-4618 ChemIDplus
Brand Name Source
Beova KEGG DRUG
Manual Xrefs Databases
44472635 Pubchem accession
D10433 KEGG DRUG
View more database links
Registry Numbers Types Sources
1190389-15-1 CAS Registry Number ChemIDplus
19541234 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
26709102 PubMed citation Europe PMC
27965369 PubMed citation Europe PMC
29366513 PubMed citation Europe PMC
29752752 PubMed citation Europe PMC
Last Modified
17 October 2018