T4   Click here for help

GtoPdb Ligand ID: 2635

Synonyms: Eltroxin® | L-thyroxine | levothyroxine | levothyroxine sodium
Approved drug PDB Ligand
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
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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
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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 Click here for help
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 Click here for help
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
International Nonproprietary Names Click here for help
INN number INN
453 levothyroxine sodium
Synonyms Click here for help
Eltroxin® | L-thyroxine | levothyroxine | levothyroxine sodium
Database Links Click here for help
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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SynPHARM 6259 (in complex with Thyroid hormone receptor-α)
6268 (in complex with Thyroid hormone receptor-β)
Wikipedia Levothyroxine