Details of the Drug

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
ChEBI ID
CHEMBL557
CAS Number
5714-08-9
TTD ID
D0I2GK
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.