NAV

3,5-diiodothyropropionic acid

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

Identification

Generic Name
3,5-diiodothyropropionic acid
DrugBank Accession Number
DB12629
Background

DITPA has been investigated in Congestive Heart Failure.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 510.066
Monoisotopic: 509.8825
Chemical Formula
C15H12I2O4
Synonyms
  • DITPA
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
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interactions in your software
AbametapirThe serum concentration of 3,5-diiodothyropropionic acid can be increased when it is combined with Abametapir.
AcalabrutinibThe therapeutic efficacy of 3,5-diiodothyropropionic acid can be decreased when used in combination with Acalabrutinib.
AcebutololThe risk or severity of adverse effects can be increased when Acebutolol is combined with 3,5-diiodothyropropionic acid.
AcetohexamideThe therapeutic efficacy of Acetohexamide can be decreased when used in combination with 3,5-diiodothyropropionic acid.
AfatinibThe therapeutic efficacy of 3,5-diiodothyropropionic acid can be decreased when used in combination with Afatinib.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1-hydroxy-2-unsubstituted benzenoid / 3-phenylpropanoic-acid / Aromatic homomonocyclic compound / Aryl halide / Aryl iodide / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Diaryl ether / Diphenylether
show 13 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
1HTO2X0SJ9
CAS number
1158-10-7
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

References

General References
Not Available
PubChem Compound
160565
PubChem Substance
347828840
ChemSpider
141095
BindingDB
50431457
ChEBI
134267
ChEMBL
CHEMBL2348292
ZINC
ZINC000003972069

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2TerminatedNot AvailableCongestive Heart Failure (CHF)1
2TerminatedTreatmentCongestive Heart Failure (CHF)1
1, 2TerminatedTreatmentHigh Cholesterol1
Not AvailableAvailableNot AvailableMct8 (Slc16A2)-Specific Thyroid Hormone Cell Transporter Deficiency1

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-MSsplash10-08fr-1702910000-835efb2bc9541076d67f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-0000590000-0dcd594938563e696482
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000490000-72db2d5188121fbc7a67
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ti-0907600000-f1feb2f4021a0a34ab8f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0000920000-e7676f3e49e583c87f34
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-ecc16a2e4ba1e38ccd59
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-2326910000-19efe417f1268031ebd0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-190.21341
predicted
DeepCCS 1.0 (2019)
[M+H]+192.57141
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.66457
predicted
DeepCCS 1.0 (2019)

Enzymes

Details1. Cytochrome P450 3A4
Kind
Protein
Organism
Humans
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. [Article]

Drug created at October 20, 2016 23:19 / Updated at June 12, 2020 16:53