tiratricol   

GtoPdb Ligand ID: 2637

Synonyms: 3,3',5-triiodothyroacetic acid | TRIAC
Comment: Tiratricol is a thyroid hormone analogue.
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key UOWZUVNAGUAEQC-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid
International Nonproprietary Names
INN number INN
4368 tiratricol
Synonyms
3,3',5-triiodothyroacetic acid | TRIAC
Database Links
BindingDB Ligand 18862
CAS Registry No. 51-24-1 (source: Scifinder)
ChEMBL Ligand CHEMBL41632
DrugBank Ligand DB03604
DrugCentral Ligand 3611
GtoPdb PubChem SID 135651405
NURSA Ligand 10.1621/9J86W3DUNC
PubChem CID 5803
RCSB PDB Ligand 4HY
Search Google for chemical match using the InChIKey UOWZUVNAGUAEQC-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey UOWZUVNAGUAEQC-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone UOWZUVNAGUAEQC
SynPHARM 6261 (in complex with Thyroid hormone receptor-α)
6265 (in complex with Thyroid hormone receptor-β)
Wikipedia Tiratricol