sobetirome   Click here for help

GtoPdb Ligand ID: 2639

Synonyms: GC 1 compound | GC-1 | QRX-431
PDB Ligand
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 2
Rotatable bonds 6
Topological polar surface area 66.76
Molecular weight 328.17
XLogP 4.95
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)C(C)C)O
Isomeric SMILES OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)C(C)C)O
InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
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
Thyroid hormone receptor-β Hs Agonist Agonist 10.2 pKd - 1,3
pKd 10.2 [1,3]
Thyroid hormone receptor-α Hs Agonist Agonist 9.4 pKd - 2
pKd 9.4 [2]