Details of the Drug

General Information of Drug (ID: DM917FE)

• 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
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 525.08
  Logarithm of the Partition Coefficient (xlogp); 1.1
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C15H13I2NO4
  IUPAC Name: (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid
  Canonical SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C=C2)O)I
  InChI: CPCJBZABTUOGNM-LBPRGKRZSA-N
  InChIKey: 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
• Cross-matching ID:
  PubChem CID: 107564
  ChEBI ID: CHEBI:45698
  CAS Number: 4604-41-5
  INTEDE ID: DR1949

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Sulfotransferase 1A1 (SULT1A1) Main DME	DEYWLRK	ST1A1_HUMAN	Substrate	[1]

References

• [1] 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.