vibegron   Click here for help

GtoPdb Ligand ID: 10100

Synonyms: compound 7 [PMID: 26709102] | Gemtesa® | KRP-114V [1] | MK-4618 | MK4618
Approved drug
vibegron is an approved drug (FDA (2020))
Compound class: Synthetic organic
Comment: Vibegron (MK-4618) is a potent and selective β3 adrenoceptor agonist that was developed by Merck as a pharmacological modulator for the management of overactive bladder [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 96.25
Molecular weight 444.22
XLogP 2.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C1CCc2n1c(=O)ccn2)Nc1ccc(cc1)CC1CCC(N1)C(c1ccccc1)O
Isomeric SMILES O=C([C@@H]1CCc2n1c(=O)ccn2)Nc1ccc(cc1)C[C@@H]1CC[C@@H](N1)[C@@H](c1ccccc1)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
InChI Key DJXRIQMCROIRCZ-XOEOCAAJSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2020))
International Nonproprietary Names Click here for help
INN number INN
9676 vibegron
Synonyms Click here for help
compound 7 [PMID: 26709102] | Gemtesa® | KRP-114V [1] | MK-4618 | MK4618
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9624761
Reactome Reaction Reactome logo R-HSA-9611839
Other databases
BindingDB Ligand 50146154
CAS Registry No. 1190389-15-1 (source: WHO IN record)
ChEMBL Ligand CHEMBL2107826
DrugCentral Ligand 5311
GtoPdb PubChem SID 381118810
PubChem CID 44472635
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