S7958   Click here for help

GtoPdb Ligand ID: 12430

Compound class: Synthetic organic
Comment: S7958 acts as an antagonist of bitter taste 2 receptor, TAS2R8, activation [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 98.04
Molecular weight 409.44
XLogP 1.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1=NOC(=C1CN2C=C(C=N2)N3C(=O)C(C)(C)N(CC4=CC=CC(=C4)O)C3=O)C
Isomeric SMILES CC1=NOC(=C1CN2N=CC(=C2)N3C(N(C(C3=O)(C)C)CC4=CC(=CC=C4)O)=O)C
InChI InChI=1S/C21H23N5O4/c1-13-18(14(2)30-23-13)12-24-11-16(9-22-24)26-19(28)21(3,4)25(20(26)29)10-15-6-5-7-17(27)8-15/h5-9,11,27H,10,12H2,1-4H3
InChI Key XQKWOHNWLKRKNA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
Database Links Click here for help
Specialist databases
GPCRdb Ligand S7958
Other databases
BindingDB Ligand 211350
ChEMBL Ligand CHEMBL3907822
GtoPdb PubChem SID 479821221
PubChem CID 53374958
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UniChem Connectivity Search for chemical match using the InChIKey XQKWOHNWLKRKNA-UHFFFAOYSA-N