General Information of Drug (ID: DMPCRSY)

Drug Name
Detrothyronine
Synonyms
DT-3; 3,5,3'-Triiodo-D-thyronine; CHEMBL557; UNII-46XII7C16X; 46XII7C16X; Detrothyronin; dt 3; 5714/8/9; Dextro-3:5:3'-triiodothyronine; Detrothyroninum; Detrotironina; D-Trijodthyronin; DEXTROTHYRONINE; Triiodothyronine, D-; Detrothyronine [INN]; AC1L2FR4; SCHEMBL8301; AC1Q5R0T; DT 3 (hormone) (VAN); Detrotironina [INN-Spanish]; Detrothyroninum [INN-Latin]; DT3 (VAN); D-3,5,3'-Triiodothyronine; CTK4G9296; (2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid; SKF D 2623
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 650.97
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H12I3NO4
IUPAC Name
(2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
Canonical SMILES
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@H](C(=O)O)N)I)I)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
InChIKey
AUYYCJSJGJYCDS-GFCCVEGCSA-N
Cross-matching ID
PubChem CID
71212
CAS Number
5714-08-9
TTD ID
D0I2GK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thyroid hormone receptor alpha (THRA) TTTSEPU THA_HUMAN Inhibitor [1]
Thyroid hormone receptor beta (THRB) TTGER3L THB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Thyroid receptor ligands. Part 5: novel bicyclic agonist ligands selective for the thyroid hormone receptor beta. Bioorg Med Chem Lett. 2006 Mar 1;16(5):1240-4.