3,5-diiodothyropropionic acid

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
3,5-diiodothyropropionic acid
Accession Number
DB12629
Type
Small Molecule
Groups
Investigational
Description

DITPA has been investigated in Congestive Heart Failure.

Structure
Thumb
Synonyms
  • DITPA
Categories
UNII
1HTO2X0SJ9
CAS number
1158-10-7
Weight
Average: 510.066
Monoisotopic: 509.8825
Chemical Formula
C15H12I2O4
InChI Key
WONYMNWUJVKVII-UHFFFAOYSA-N
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)
IUPAC Name
3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
SMILES
OC(=O)CCC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
(R)-warfarin3,5-diiodothyropropionic acid may increase the anticoagulant activities of (R)-warfarin.
(S)-Warfarin3,5-diiodothyropropionic acid may increase the anticoagulant activities of (S)-Warfarin.
3-isobutyl-1-methyl-7H-xanthineThe serum concentration of 3-isobutyl-1-methyl-7H-xanthine can be increased when it is combined with 3,5-diiodothyropropionic acid.
4-hydroxycoumarinThe metabolism of 4-hydroxycoumarin can be decreased when combined with 3,5-diiodothyropropionic acid.
5-androstenedioneThe metabolism of 3,5-diiodothyropropionic acid can be decreased when combined with 5-androstenedione.
6-Deoxyerythronolide BThe metabolism of 3,5-diiodothyropropionic acid can be decreased when combined with 6-Deoxyerythronolide B.
6-O-benzylguanineThe serum concentration of 6-O-benzylguanine can be increased when it is combined with 3,5-diiodothyropropionic acid.
7-DeazaguanineThe serum concentration of 7-Deazaguanine can be increased when it is combined with 3,5-diiodothyropropionic acid.
7,9-DimethylguanineThe serum concentration of 7,9-Dimethylguanine can be increased when it is combined with 3,5-diiodothyropropionic acid.
8-azaguanineThe serum concentration of 8-azaguanine can be increased when it is combined with 3,5-diiodothyropropionic acid.
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
160565
PubChem Substance
347828840
ChemSpider
141095
BindingDB
50431457
ChEBI
134267
ChEMBL
CHEMBL2348292

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2TerminatedTreatmentHigh Cholesterol1
2TerminatedNot AvailableCongestive Heart Failure (CHF)1
2TerminatedTreatmentCongestive Heart Failure (CHF)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00692 mg/mLALOGPS
logP5.09ALOGPS
logP5.11ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)2.5ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity96.91 m3·mol-1ChemAxon
Polarizability37.6 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylethers
Direct Parent
Diphenylethers
Alternative Parents
Phenylpropanoic acids / Diarylethers / Phenoxy compounds / Phenol ethers / Iodobenzenes / 1-hydroxy-2-unsubstituted benzenoids / Aryl iodides / Monocarboxylic acids and derivatives / Carboxylic acids / Organoiodides
show 3 more
Substituents
Diphenylether / Diaryl ether / 3-phenylpropanoic-acid / Phenoxy compound / Phenol ether / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Halobenzene / Iodobenzene / Aryl halide
show 13 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Enzymes

Kind
Protein
Organism
Human
Pharmacological action
No
Actions
Substrate
General Function
Vitamin d3 25-hydroxylase activity
Specific Function
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation react...
Gene Name
CYP3A4
Uniprot ID
P08684
Uniprot Name
Cytochrome P450 3A4
Molecular Weight
57342.67 Da
References
  1. Jonklaas J, Bianco AC, Bauer AJ, Burman KD, Cappola AR, Celi FS, Cooper DS, Kim BW, Peeters RP, Rosenthal MS, Sawka AM: 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. doi: 10.1089/thy.2014.0028. [PubMed:25266247]

Drug created on October 20, 2016 17:19 / Updated on November 02, 2018 07:27