5-oxo-1-2-4-oxadiazol biphenyl   Click here for help

GtoPdb Ligand ID: 6913

Synonyms: compound 1c [PMID: 22410249] [1]
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 116.5
Molecular weight 423.18
XLogP 4.5
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CCCC(N(C(=O)CC)Cc1ccc(cc1)c1ccccc1c1noc(=O)[nH]1)C(=O)O
Isomeric SMILES CCC[C@H](N(C(=O)CC)Cc1ccc(cc1)c1ccccc1c1noc(=O)[nH]1)C(=O)O
InChI InChI=1S/C23H25N3O5/c1-3-7-19(22(28)29)26(20(27)4-2)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)21-24-23(30)31-25-21/h5-6,8-13,19H,3-4,7,14H2,1-2H3,(H,28,29)(H,24,25,30)/t19-/m0/s1
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
AT1 receptor Rn Antagonist Antagonist 9.0 pKi - 1
pKi 9.0 (Ki 1.03x10-9 M) [1]
AT1 receptor Rn Antagonist Antagonist 8.8 pIC50 - 1
pIC50 8.8 (IC50 1.6x10-9 M) [1]