Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1949)
Drug Name
Diiodo-l-thyronine
Synonyms
L-3,3'-Diiodothyronine; (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid; (S)-2-amino-3-(4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl)propanoic acid; 3,3'-DEIODO-THYROXINE; 3,3'-Diiodo-L-thyronine; 3,3'-Diiodothyronine; 3,3'-Diiodothyronine, L-; 3,3'-T2; 3,3'-Diiodo-l-thyronine; 3L9U2Z4602; 4604-41-5; AC1L32DA; CHEBI:45698; CHEMBL1236140; EINECS 225-005-7; MFCD01863378; O-(4-Hydroxy-3-iodophenyl)-3-iodo-L-tyrosine; Tyrosine, O-(4-hydroxy-3-iodophenyl)-3-iodo-; UNII-3L9U2Z4602
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 525.08 Topological Polar Surface Area 92.8
Heavy Atom Count 22 Rotatable Bond Count 5
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
107564
ChEBI ID
CHEBI:45698
CAS Number
4604-41-5
Formula
C15H13I2NO4
Canonical SMILES
C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C=C2)O)I
InChI
1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1
InChIKey
CPCJBZABTUOGNM-LBPRGKRZSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Diiodo-l-thyronine M1 PDM007550
11548084
Reduction - Decarboxylation of aromatic L-amino acid 1 Human
Diiodo-l-thyronine M3 PDM007552 N. A. Conjugation - Glycine conjugation 1 Human
Diiodo-l-thyronine M4 PDM007553 N. A. Conjugation - Aromatic OH-glucuronidation 1 Human
Diiodo-l-thyronine M5 PDM007554 N. A. Conjugation - Carnitine conjugation 1 Human
Formic acid DM000198
284
Reduction - Decarboxylation of aromatic L-amino acid 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Sulfotransferase 1A1 (SULT1A1) DME0008 Homo sapiens
ST1A1_HUMAN
2.8.2.1
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Sulfotransferase 1A1 (SULT1A1) DME0008 Km = 0.00051 microM
ST1A1_HUMAN
[2]
References
1 Cayman: 3,3'-Diiodo-L-thyronine.
2 Characterization of human liver thermostable phenol sulfotransferase (SULT1A1) allozymes with 3,3',5-triiodothyronine as the substrate. J Endocrinol. 2001 Dec;171(3):525-32.

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