Identification
- Generic Name
- 2-HYDROXY-3,5-DIIODOBENZOIC ACID
- DrugBank Accession Number
- DB04674
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-HYDROXY-3,5-DIIODOBENZOIC ACID (DB04674)
- Weight
- Average: 389.9138
Monoisotopic: 389.824980834 - Chemical Formula
- C7H4I2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEndothelin-1 receptor Not Available Humans UAldo-keto reductase family 1 member C1 Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Salicylic acids
- Alternative Parents
- Halobenzoic acids / 3-halobenzoic acids / Benzoic acids / P-iodophenols / O-iodophenols / Benzoyl derivatives / Iodobenzenes / Aryl iodides / Vinylogous acids / Monocarboxylic acids and derivatives show 5 more
- Substituents
- 2-halophenol / 2-iodophenol / 3-halobenzoic acid / 3-halobenzoic acid or derivatives / 4-halophenol / 4-iodophenol / Aromatic homomonocyclic compound / Aryl halide / Aryl iodide / Benzoic acid show 17 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 1496OH15B6
- CAS number
- Not Available
- InChI Key
- DHZVWQPHNWDCFS-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
- IUPAC Name
- 2-hydroxy-3,5-diiodobenzoic acid
- SMILES
- OC(=O)C1=C(O)C(I)=CC(I)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 8631
- PubChem Substance
- 46507861
- ChemSpider
- 8310
- ChEMBL
- CHEMBL1232243
- ZINC
- ZINC000003860382
- PDBe Ligand
- DIU
- PDB Entries
- 2bxl / 3b56 / 4j2v / 4jk4 / 4luh / 5osw
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.155 mg/mL ALOGPS logP 3.13 ALOGPS logP 3.84 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 2.51 Chemaxon pKa (Strongest Basic) -7.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 62.02 m3·mol-1 Chemaxon Polarizability 23.86 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8923 Blood Brain Barrier + 0.7116 Caco-2 permeable + 0.8475 P-glycoprotein substrate Non-substrate 0.7385 P-glycoprotein inhibitor I Non-inhibitor 0.9801 P-glycoprotein inhibitor II Non-inhibitor 0.9958 Renal organic cation transporter Non-inhibitor 0.9241 CYP450 2C9 substrate Non-substrate 0.8176 CYP450 2D6 substrate Non-substrate 0.9158 CYP450 3A4 substrate Non-substrate 0.7441 CYP450 1A2 substrate Non-inhibitor 0.8298 CYP450 2C9 inhibitor Non-inhibitor 0.5384 CYP450 2D6 inhibitor Non-inhibitor 0.946 CYP450 2C19 inhibitor Non-inhibitor 0.8936 CYP450 3A4 inhibitor Non-inhibitor 0.8392 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.815 Ames test Non AMES toxic 0.9401 Carcinogenicity Non-carcinogens 0.8516 Biodegradation Not ready biodegradable 0.9071 Rat acute toxicity 2.3995 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9588 hERG inhibition (predictor II) Non-inhibitor 0.9727
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phosphatidylinositol phospholipase c activity
- Specific Function
- Receptor for endothelin-1. Mediates its action by association with G proteins that activate a phosphatidylinositol-calcium second messenger system. The rank order of binding affinities for ET-A is:...
- Gene Name
- EDNRA
- Uniprot ID
- P25101
- Uniprot Name
- Endothelin-1 receptor
- Molecular Weight
- 48721.76 Da
References
- Blandin V, Vigne P, Breittmayer JP, Frelin C: Allosteric inhibition of endothelin ETA receptors by 3, 5-dibromosalicylic acid. Mol Pharmacol. 2000 Dec;58(6):1461-9. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase activity
- Specific Function
- Converts progesterone to its inactive form, 20-alpha-dihydroxyprogesterone (20-alpha-OHP). In the liver and intestine, may have a role in the transport of bile. May have a role in monitoring the in...
- Gene Name
- AKR1C1
- Uniprot ID
- Q04828
- Uniprot Name
- Aldo-keto reductase family 1 member C1
- Molecular Weight
- 36788.02 Da
References
- Dhagat U, Carbone V, Chung RP, Matsunaga T, Endo S, Hara A, El-Kabbani O: A salicylic acid-based analogue discovered from virtual screening as a potent inhibitor of human 20alpha-hydroxysteroid dehydrogenase. Med Chem. 2007 Nov;3(6):546-50. [Article]
Carriers
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Identical protein binding
- Specific Function
- Thyroid hormone-binding protein. Probably transports thyroxine from the bloodstream to the brain.
- Gene Name
- TTR
- Uniprot ID
- P02766
- Uniprot Name
- Transthyretin
- Molecular Weight
- 15886.88 Da
References
- Gales L, Almeida MR, Arsequell G, Valencia G, Saraiva MJ, Damas AM: Iodination of salicylic acid improves its binding to transthyretin. Biochim Biophys Acta. 2008 Mar;1784(3):512-7. Epub 2007 Dec 3. [Article]
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52