VIBEGRON

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Synonyms
Status
Molecule Category Free-form
UNII M5TSE03W5U
EPA CompTox DTXSID40152299

Structure

InChI Key DJXRIQMCROIRCZ-XOEOCAAJSA-N
Smiles 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

Mechanism of Action Action Reference
Beta-3 adrenergic receptor agonist AGONIST Other Other
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
0.57-122 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
11 - - - -
Homo sapiens
1.1-1.6 - - - -
Macaca mulatta
0.57-7.1 - - - -
Rattus norvegicus
86-122 - - - -

Target Conservation

Protein: Beta-3 adrenergic receptor
Description: Beta-3 adrenergic receptor
Organism : Homo sapiens
P13945 ENSG00000188778

Cross References

Resources Reference
ChEBI 142418
ChEMBL CHEMBL2107826
DrugBank DB14895
DrugCentral 5311
FDA SRS M5TSE03W5U
Guide to Pharmacology 10100
PubChem 44472635
SureChEMBL SCHEMBL11985457
ZINC ZINC000084757336
CONTENTS