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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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
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
PubChem Compound
4369477
PubChem Substance
46505426
ChemSpider
3572023
ZINC
ZINC000014881299
PDBe Ligand
P2C
PDB Entries
1u21

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0205 mg/mLALOGPS
logP4.38ALOGPS
logP5.35ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.87ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area88.02 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity76.09 m3·mol-1ChemAxon
Polarizability29.52 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5961
Blood Brain Barrier+0.5824
Caco-2 permeable-0.5114
P-glycoprotein substrateNon-substrate0.8141
P-glycoprotein inhibitor INon-inhibitor0.8417
P-glycoprotein inhibitor IINon-inhibitor0.977
Renal organic cation transporterNon-inhibitor0.9162
CYP450 2C9 substrateNon-substrate0.6975
CYP450 2D6 substrateNon-substrate0.8497
CYP450 3A4 substrateNon-substrate0.5704
CYP450 1A2 substrateInhibitor0.5084
CYP450 2C9 inhibitorInhibitor0.6666
CYP450 2D6 inhibitorNon-inhibitor0.8597
CYP450 2C19 inhibitorNon-inhibitor0.7131
CYP450 3A4 inhibitorNon-inhibitor0.6617
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6985
Ames testNon AMES toxic0.7089
CarcinogenicityNon-carcinogens0.6906
BiodegradationNot ready biodegradable0.9605
Rat acute toxicity2.3988 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8726
hERG inhibition (predictor II)Non-inhibitor0.7943
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

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

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
  1. 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