2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID
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Identification
- Generic Name
- 2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID
- DrugBank Accession Number
- DB08252
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 292.2888
Monoisotopic: 292.08479226 - Chemical Formula
- C17H12N2O3
- 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 naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Naphthols and derivatives
- Direct Parent
- Naphthols and derivatives
- Alternative Parents
- Benzoic acids / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Azo compounds / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organooxygen compounds / Organic oxides show 1 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-naphthol / Aromatic homopolycyclic compound / Azo compound / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative show 10 more
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SXAUIPSOPPASFY-VHEBQXMUSA-N
- InChI
- InChI=1S/C17H12N2O3/c20-16-10-9-15(11-5-1-2-6-12(11)16)19-18-14-8-4-3-7-13(14)17(21)22/h1-10,20H,(H,21,22)/b19-18+
- IUPAC Name
- 2-[(1E)-2-(4-hydroxynaphthalen-1-yl)diazen-1-yl]benzoic acid
- SMILES
- OC(=O)C1=CC=CC=C1\N=N\C1=C2C=CC=CC2=C(O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326800
- PubChem Substance
- 99444723
- ChemSpider
- 13755948
- ZINC
- ZINC000004954387
- PDBe Ligand
- NAB
- PDB Entries
- 1srj
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 0.0125 mg/mL ALOGPS logP 4.69 ALOGPS logP 4.72 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 3.36 Chemaxon pKa (Strongest Basic) -0.18 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 86.06 m3·mol-1 Chemaxon Polarizability 30.21 Å3 Chemaxon Number of Rings 3 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 + 0.992 Blood Brain Barrier + 0.5812 Caco-2 permeable + 0.5154 P-glycoprotein substrate Non-substrate 0.7466 P-glycoprotein inhibitor I Non-inhibitor 0.7701 P-glycoprotein inhibitor II Non-inhibitor 0.9236 Renal organic cation transporter Non-inhibitor 0.8681 CYP450 2C9 substrate Non-substrate 0.7701 CYP450 2D6 substrate Non-substrate 0.8385 CYP450 3A4 substrate Non-substrate 0.6328 CYP450 1A2 substrate Inhibitor 0.8262 CYP450 2C9 inhibitor Inhibitor 0.5731 CYP450 2D6 inhibitor Non-inhibitor 0.8546 CYP450 2C19 inhibitor Non-inhibitor 0.7041 CYP450 3A4 inhibitor Non-inhibitor 0.8056 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6683 Ames test AMES toxic 0.6865 Carcinogenicity Non-carcinogens 0.6014 Biodegradation Not ready biodegradable 0.9656 Rat acute toxicity 2.0261 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9365 hERG inhibition (predictor II) Non-inhibitor 0.8896
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01ot-0290000000-650b29aff5296dcb8962 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004l-0090000000-7185271618c6d6243da7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-b3b681375f437219b8f8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-96885f7efac47202f31a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0005-0790000000-d461c6ec52e7878825a8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052b-0890000000-7fc50ee0cce5b473f4dc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014j-2970000000-9e3ba505d60825c409a1 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]- 166.15681 predictedDeepCCS 1.0 (2019) [M+H]+ 168.51482 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.11185 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 21:30 / Updated at June 12, 2020 16:52