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MK-4618

CAT: 1410-M10653-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M10653-02Size:5 mg
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Description
A potent and selective full β3 adrenergic receptor agonist with EC50 of 1.1 nM; displays no activity for β1 and β2 receptors (EC50>20 uM) .
CAS Number
1190389-15-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
444.535
Molecular Formula
C26H28N4O3
Notes
Research use only, not for human use.
Receptor
Adrenergic Receptor

Chemical Information

Vibegron

Vibegron is 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 beta3-adrenergic receptor agonist currently in clinical development for the treatment of patients with overactive bladder. It has a role as a beta-adrenergic agonist. It is a secondary carboxamide, a member of benzenes, a secondary amine, a secondary alcohol, a member of pyrrolidines and a pyrrolopyrimidine.

CAS Number1190389-15-1
PubChem CID44472635
IUPAC Name(6S)-N-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
Molecular FormulaC26H28N4O3
Molecular Weight444.5
XLogP1.8
Topological Polar Surface Area94
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity782
SMILES
C1C[C@@H](N[C@@H]1CC2=CC=C(C=C2)NC(=O)[C@@H]3CCC4=NC=CC(=O)N34)[C@@H](C5=CC=CC=C5)O
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
Chemical Structure
2D Structure
2D structure of Vibegron
CAS: 1190389-15-1
CID: 44472635
Formula: C26H28N4O3
MW: 444.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.5
XLogP31.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass444.21614077
Monoisotopic Mass444.21614077
Topological Polar Surface Area94 Ų
Heavy Atom Count33
Formal Charge0
Complexity782
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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