2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
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Identification
- Generic Name
- 2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
- DrugBank Accession Number
- DB07667
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 270.2833
Monoisotopic: 270.100442324 - Chemical Formula
- C15H14N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UStreptavidin Not Available Streptomyces avidinii - 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 azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azobenzenes
- Sub Class
- Not Available
- Direct Parent
- Azobenzenes
- Alternative Parents
- Benzoic acids / m-Xylenes / Ortho cresols / Benzoyl derivatives / Azo compounds / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organooxygen compounds show 2 more
- Substituents
- Aromatic homomonocyclic compound / Azo compound / Azobenzene / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative show 14 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
- ZMDQWZFZPGJFPM-WUKNDPDISA-N
- InChI
- InChI=1S/C15H14N2O3/c1-9-7-11(8-10(2)14(9)18)16-17-13-6-4-3-5-12(13)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+
- IUPAC Name
- 2-[(1E)-2-(4-hydroxy-3,5-dimethylphenyl)diazen-1-yl]benzoic acid
- SMILES
- CC1=CC(=CC(C)=C1O)\N=N\C1=CC=CC=C1C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326799
- PubChem Substance
- 99444138
- ChemSpider
- 22377034
- ZINC
- ZINC000005067020
- PDBe Ligand
- DMB
- PDB Entries
- 1sri
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 0.0386 mg/mL ALOGPS logP 3.87 ALOGPS logP 4.76 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 3.36 Chemaxon pKa (Strongest Basic) 0.42 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 82.25 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 79.7 m3·mol-1 Chemaxon Polarizability 28.63 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.986 Blood Brain Barrier - 0.5422 Caco-2 permeable + 0.6273 P-glycoprotein substrate Non-substrate 0.7366 P-glycoprotein inhibitor I Non-inhibitor 0.7381 P-glycoprotein inhibitor II Non-inhibitor 0.9441 Renal organic cation transporter Non-inhibitor 0.872 CYP450 2C9 substrate Non-substrate 0.7287 CYP450 2D6 substrate Non-substrate 0.8196 CYP450 3A4 substrate Non-substrate 0.5917 CYP450 1A2 substrate Inhibitor 0.6205 CYP450 2C9 inhibitor Inhibitor 0.5995 CYP450 2D6 inhibitor Non-inhibitor 0.9001 CYP450 2C19 inhibitor Non-inhibitor 0.7166 CYP450 3A4 inhibitor Non-inhibitor 0.6629 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6339 Ames test Non AMES toxic 0.6119 Carcinogenicity Carcinogens 0.5516 Biodegradation Not ready biodegradable 0.9779 Rat acute toxicity 2.0831 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9503 hERG inhibition (predictor II) Non-inhibitor 0.8995
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-0960000000-bc96bff3171302db0853 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0uk9-0090000000-692b78c45395f5889063 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-99a65c812588d0aa9391 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0490000000-78a51bc31427341ab0bc Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05fr-0930000000-6843e4c6eec3e4629c5c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0890000000-c57d6a1b6b86fe6dd3da Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052b-1900000000-1d40c9ccc167e9cd00e6 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]- 165.22441 predictedDeepCCS 1.0 (2019) [M+H]+ 167.61998 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.64536 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsStreptavidin
- Kind
- Protein
- Organism
- Streptomyces avidinii
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- The biological function of streptavidin is not known. Forms a strong non-covalent specific complex with biotin (one molecule of biotin per subunit of streptavidin).
- Gene Name
- Not Available
- Uniprot ID
- P22629
- Uniprot Name
- Streptavidin
- Molecular Weight
- 18833.61 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 15, 2010 21:24 / Updated at June 12, 2020 16:52