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
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.