MBX-2982   Click here for help

GtoPdb Ligand ID: 10166

Synonyms: MBX2982
PDB Ligand
Compound class: Synthetic organic
Comment: MBX-2982 is a GPR119 agonist [1], that is a functional activator of human glucokinase activity in vitro [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 122.46
Molecular weight 448.18
XLogP 3.63
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCc1cnc(nc1)N1CCC(CC1)c1scc(n1)COc1ccc(cc1)n1cnnn1
Isomeric SMILES CCc1cnc(nc1)N1CCC(CC1)c1scc(n1)COc1ccc(cc1)n1cnnn1
InChI InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3
InChI Key NFTMKHWBOINJGM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
Synonyms Click here for help
MBX2982
Database Links Click here for help
Specialist databases
GPCRdb Ligand MBX-2982
Other databases
BindingDB Ligand 50013909
CAS Registry No. 1037792-44-1 (source: PubChem)
ChEMBL Ligand CHEMBL3260505
GtoPdb PubChem SID 381118876
PubChem CID 25025505
RCSB PDB Ligand 8VP
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UniChem Connectivity Search for chemical match using the InChIKey NFTMKHWBOINJGM-UHFFFAOYSA-N