DETROTHYRONINE

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Synonyms
Status
Molecule Category Free-form
UNII 46XII7C16X
EPA CompTox DTXSID501016651

Structure

InChI Key AUYYCJSJGJYCDS-GFCCVEGCSA-N
Smiles N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChI
InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H12I3NO4
Molecular Weight 650.98
AlogP 3.95
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 92.78
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group A Nuclear hormone receptor subfamily 1 group A member 1
1.3 0.2399-0.24 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group A Nuclear hormone receptor subfamily 1 group A member 2
3.5 0.26-0.263 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1.3-3.5 0.24-0.26 - - -

Cross References

Resources Reference
CAS NUMBER 5714-08-9
ChEMBL CHEMBL557
FDA SRS 46XII7C16X
SureChEMBL SCHEMBL8301
ZINC ZINC000003831000
CONTENTS