tiratricol   Click here for help

GtoPdb Ligand ID: 2637

Synonyms: 3,3',5-triiodothyroacetic acid | TRIAC
PDB Ligand
Comment: Tiratricol is a thyroid hormone analogue.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 66.76
Molecular weight 621.76
XLogP 5.73
No. Lipinski's rules broken 1
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Canonical SMILES OC(=O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O
Isomeric SMILES OC(=O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O
InChI InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
Selectivity at nuclear hormone receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Thyroid hormone receptor-β Hs Agonist Agonist 10.7 pKd - 1
pKd 10.7 [1]
Thyroid hormone receptor-α Hs Agonist Agonist - pIC50 - 1
pIC50 [1]