AGN193109   Click here for help

GtoPdb Ligand ID: 2640

Synonyms: AGN 193109 | AGN-93109
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 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 37.3
Molecular weight 392.18
XLogP 8.8
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Cc1ccc(cc1)C1=CCC(c2c1cc(cc2)C#Cc1ccc(cc1)C(=O)O)(C)C
Isomeric SMILES Cc1ccc(cc1)C1=CCC(c2c1cc(cc2)C#Cc1ccc(cc1)C(=O)O)(C)C
InChI InChI=1S/C28H24O2/c1-19-4-11-22(12-5-19)24-16-17-28(2,3)26-15-10-21(18-25(24)26)7-6-20-8-13-23(14-9-20)27(29)30/h4-5,8-16,18H,17H2,1-3H3,(H,29,30)
InChI Key NCEQLLNVRRTCKJ-UHFFFAOYSA-N
Selectivity at nuclear hormone receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
Retinoic acid receptor-α Hs Antagonist Inverse agonist 8.7 pIC50 - 1-3
pIC50 8.7 [1-3]
Retinoic acid receptor-β Hs Antagonist Inverse agonist 8.7 pIC50 - 1-3
pIC50 8.7 [1-3]
Retinoic acid receptor-γ Hs Antagonist Antagonist 8.5 pIC50 - 1-3
pIC50 8.5 [1-3]