VIBEGRON

Search structure
Synonyms:
Status: Approved (2020)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: M5TSE03W5U

Structure
InChI Key DJXRIQMCROIRCZ-XOEOCAAJSA-N
Smile O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2nccc(=O)n21
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H28N4O3
Molecular Weight 444.54
AlogP 2.77
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 96.25
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Action Mechanism of Action Reference
AGONIST Beta-3 adrenergic receptor agonist Other Other
Primary Target
β3-adrenoceptor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
1-2 - - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Urinary Bladder, Overactive 4 D053201 ClinicalTrials
Urinary Incontinence 4 D014549 FDA
Irritable Bowel Syndrome 2 D043183 ClinicalTrials
Hypertension 1 D006973 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 1190389-15-1
ChEBI 142418
ChEMBL CHEMBL2107826
DrugBank DB14895
DrugCentral 5311
EPA CompTox DTXSID40152299
FDA SRS M5TSE03W5U
Guide to Pharmacology 10100
PubChem 44472635
SureChEMBL SCHEMBL11985457
ZINC ZINC000084757336
CONTENTS