S6821   Click here for help

GtoPdb Ligand ID: 12429

Compound class: Synthetic organic
Comment: S6821 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 381.39
XLogP 0.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1=NOC(=C1CN2C=C(C=N2)N3C(=O)CN(CC4=CC=CC(=C4)O)C3=O)C
Isomeric SMILES CC1=NOC(C)=C1CN2C=C(C=N2)N3C(=O)CN(CC4=CC=CC(O)=C4)C3=O
InChI InChI=1S/C19H19N5O4/c1-12-17(13(2)28-21-12)10-23-9-15(7-20-23)24-18(26)11-22(19(24)27)8-14-4-3-5-16(25)6-14/h3-7,9,25H,8,10-11H2,1-2H3
InChI Key LLJBKECMPVCSDS-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]imidazolidine-2,4-dione
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Specialist databases
GPCRdb Ligand S6821
Other databases
BindingDB Ligand 211262
ChEMBL Ligand CHEMBL3924866
GtoPdb PubChem SID 479821220
PubChem CID 57422431
Search Google for chemical match using the InChIKey LLJBKECMPVCSDS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LLJBKECMPVCSDS
UniChem Compound Search for chemical match using the InChIKey LLJBKECMPVCSDS-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey LLJBKECMPVCSDS-UHFFFAOYSA-N