Details of the Drug

General Information of Drug (ID: DML8M5T)

Drug Name
3,5-diiodothyropropionic acid
Synonyms DITPA)
Indication
Disease Entry ICD 11 Status REF
Cardiovascular disease BA00-BE2Z Phase 2 [1]
Congestive heart failure BD10 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 510.06
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H12I2O4
IUPAC Name
3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
Canonical SMILES
C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CCC(=O)O)I
InChI
InChI=1S/C15H12I2O4/c16-12-7-9(1-6-14(19)20)8-13(17)15(12)21-11-4-2-10(18)3-5-11/h2-5,7-8,18H,1,6H2,(H,19,20)
InChIKey
WONYMNWUJVKVII-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
160565
ChEBI ID
CHEBI:134267
CAS Number
1158-10-7
UNII
1HTO2X0SJ9
DrugBank ID
DB12629
TTD ID
D0WM6E
INTEDE ID
DR0008
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00103519) Study of DITPA in Patients With Congestive Heart Failure. U.S. National Institutes of Health.
2 Guidelines for the treatment of hypothyroidism: prepared by the american thyroid association task force on thyroid hormone replacement. Thyroid. 2014 Dec;24(12):1670-751.