T4   

GtoPdb Ligand ID: 2635

Synonyms: Eltroxin® | L-thyroxine | levothyroxine | levothyroxine sodium
T4 is an approved drug (FDA (2000))
Comment: Thyroid hormone receptor agonist
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 92.78
Molecular weight 776.69
XLogP 3.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C(Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)N
Isomeric SMILES OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)N
InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
InChI Key XUIIKFGFIJCVMT-LBPRGKRZSA-N
Classification
Compound class Metabolite or derivative
Approved drug? Yes (FDA (2000))
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
International Nonproprietary Names
INN number INN
453 levothyroxine sodium
Synonyms
Eltroxin® | L-thyroxine | levothyroxine | levothyroxine sodium
Database Links
BindingDB Ligand 50301375
CAS Registry No. 51-48-9
ChEBI CHEBI:18332
ChEMBL Ligand CHEMBL1624
DrugBank Ligand DB00451
DrugCentral Ligand 2646
GtoPdb PubChem SID 135651574
PubChem CID 5819
RCSB PDB Ligand T44
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Search UniChem for chemical match using the InChIKey XUIIKFGFIJCVMT-LBPRGKRZSA-N
Search UniChem for chemicals with the same backbone XUIIKFGFIJCVMT
SynPHARM 6259 (in complex with Thyroid hormone receptor-α)
6268 (in complex with Thyroid hormone receptor-β)
Wikipedia Levothyroxine