Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0008)
Drug Name
HY-126236
Synonyms
Benzenepropanoic acid,4-(4-hydroxyphenoxy)-3,5-diiodo-; 3 5-DIIODOTHYROPROPIONIC ACID; 1158-10-7; 1HTO2X0SJ9; 3,5-Diiodo-4-(4-hydroxyphenoxy)hydrocinnamic acid; 3,5-Diiodothyropropionic acid; 3,5-Ditpa; 3-(4-(4-Hydroxyphenoxy)-3,5-diiodophenyl)propanoic acid; 3-[4-(4-Hydroxyphenoxy)-3,5-diiodophenyl]-propanoic acid; 3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid; AC1L4NUR; AC1Q4PM7; Benzenepropanoic acid, 4-(4-hydroxyphenoxy)-3,5-diiodo-; CHEMBL2348292; DIPTA; DITPA; Dipro; UNII-1HTO2X0SJ9
Indication Congestive heart failure [ICD11: BD10] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 510.06 Topological Polar Surface Area 66.8
Heavy Atom Count 21 Rotatable Bond Count 5
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
160565
ChEBI ID
CHEBI:134267
CAS Number
1158-10-7
TTD Drug ID
D0WM6E
Formula
C15H12I2O4
Canonical SMILES
C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CCC(=O)O)I
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
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
HY-126236 M1 PDM007454 N. A. Conjugation - Glycine conjugation 1 Human
HY-126236 M2 PDM007455 N. A. Conjugation - Aromatic OH-glucuronidation 1 Human
HY-126236 M3 PDM007456 N. A. Conjugation - O-Glucuronidation of aliphatic acid 1 Human
HY-126236 M4 PDM007457 N. A. Conjugation - Carnitine conjugation 1 Human
HY-126236 M5 PDM007458
12961897
Oxidation - beta-Oxidation of carboxylic acid 1 Gut microbial environment
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 ClinicalTrials.gov (NCT00103519) Study of DITPA in Patients With Congestive Heart Failure.
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.

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