iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1912

Identifiers

  • Common name: L-Thyroxine
  • Canonical SMILES: 
    N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O
  • IUPAC name: 
    (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
  • 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
  • InChiKey: 
    XUIIKFGFIJCVMT-LBPRGKRZSA-N

External links


5819
CHEMBL1624
T44
DB00451

External search

Bibliography (2)

Publication Name
Rickenbacher U, McKinney JD, Oatley SJ, Blake CC. . Structurally specific binding of halogenated biphenyls to thyroxine transport protein. Journal of medicinal chemistry. L-T4
González Asensio, Quirante Josefina, Nieto Joan, Almeida Maria Rosário, Saraiva Maria Joao, Planas Antoni, Arsequell Gemma, Valencia Gregorio. . Isatin derivatives, a novel class of transthyretin fibrillogenesis inhibitors Bioorganic & Medicinal Chemistry Letters. T4

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
TTR 7.00 amyloidosis (disease) Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 776.69 g/mol
HBA 5
HBD 4
HBA + HBD 9
AlogP 3.73
TPSA 97.23
RB 5
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
3009810 L-T4 TTHY
P02766
Biochemical assay Iodinated competitive binding pIC50 (half maximal inhibitory concentration, -log10) 7.00
10.1016/j.bmcl.2009.03.004 T4 TTHY
P02766
Biochemical assay Kinetic turbidimetric pIC50 (half maximal inhibitory concentration, -log10) 4.98
Ta Structure Name Drugbank ID
1.0000 Liothyronine I-131 DB12425
1.0000 Liothyronine DB00279
1.0000 Levothyroxine DB00451
1.0000 Dextrothyroxine DB00509
0.8395 3,5-diiodothyropropionic acid DB12629
0.7654 3,5-Diiodotyrosine DB03374
0.7407 3-Iodo-Tyrosine DB01758
0.6966 Tiratricol DB03604
0.6966 Tetraiodothyroacetic acid DB01751
0.6322 D-fluoromethyltyrosine F-18 DB15296
0.6322 FET F-18 DB15405
0.5926 D-Tyrosine DB03839
0.5926 Tyrosine DB00135
0.5926 Metyrosine DB00765
0.5882 Methyldopa DB00968