2-[(3,5-Dichloro-4-trioxidanylphenyl)amino]benzoic acid
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Identification
- Generic Name
- 2-[(3,5-Dichloro-4-trioxidanylphenyl)amino]benzoic acid
- DrugBank Accession Number
- DB04756
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 330.12
Monoisotopic: 328.985777817 - Chemical Formula
- C13H9Cl2NO5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- 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 aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Aminobenzoic acids
- Alternative Parents
- Benzoic acids / Phenoxy compounds / Aniline and substituted anilines / Benzoyl derivatives / Dichlorobenzenes / Aryl chlorides / Vinylogous amides / Amino acids / Carboperoxoic acids / Secondary amines show 7 more
- Substituents
- 1,3-dichlorobenzene / Amine / Amino acid / Amino acid or derivatives / Aminobenzoic acid / Aniline or substituted anilines / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzoic acid show 19 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SNAMTVTZDPUVRA-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H9Cl2NO5/c14-9-5-7(6-10(15)12(9)20-21-19)16-11-4-2-1-3-8(11)13(17)18/h1-6,16,19H,(H,17,18)
- IUPAC Name
- 2-{[3,5-dichloro-4-(hydroxyperoxy)phenyl]amino}benzoic acid
- SMILES
- OOOC1=C(Cl)C=C(NC2=CC=CC=C2C(O)=O)C=C1Cl
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369477
- PubChem Substance
- 46505426
- ChemSpider
- 3572023
- ZINC
- ZINC000014881299
- PDBe Ligand
- P2C
- PDB Entries
- 1u21
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 0.0205 mg/mL ALOGPS logP 4.38 ALOGPS logP 5.35 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 3.87 Chemaxon pKa (Strongest Basic) -2.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 88.02 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 76.09 m3·mol-1 Chemaxon Polarizability 29.52 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5961 Blood Brain Barrier + 0.5824 Caco-2 permeable - 0.5114 P-glycoprotein substrate Non-substrate 0.8141 P-glycoprotein inhibitor I Non-inhibitor 0.8417 P-glycoprotein inhibitor II Non-inhibitor 0.977 Renal organic cation transporter Non-inhibitor 0.9162 CYP450 2C9 substrate Non-substrate 0.6975 CYP450 2D6 substrate Non-substrate 0.8497 CYP450 3A4 substrate Non-substrate 0.5704 CYP450 1A2 substrate Inhibitor 0.5084 CYP450 2C9 inhibitor Inhibitor 0.6666 CYP450 2D6 inhibitor Non-inhibitor 0.8597 CYP450 2C19 inhibitor Non-inhibitor 0.7131 CYP450 3A4 inhibitor Non-inhibitor 0.6617 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6985 Ames test Non AMES toxic 0.7089 Carcinogenicity Non-carcinogens 0.6906 Biodegradation Not ready biodegradable 0.9605 Rat acute toxicity 2.3988 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8726 hERG inhibition (predictor II) Non-inhibitor 0.7943
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-02ta-1193000000-7e5541a247fa0e63cc53 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03fr-0009000000-8f1ba0834cff09f4c02e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0092000000-12d3e6f7975c3edaeb6c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0019000000-b6447a903934082b97a9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-4090000000-d1f3257ea098f76776c2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0hh9-0291000000-d50ba1720b76165876a7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-427fa585c410a6238e5c Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 154.5559 predictedDeepCCS 1.0 (2019) [M+H]+ 156.9139 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.00703 predictedDeepCCS 1.0 (2019)
Carriers
1. DetailsTransthyretin
- 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
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52