Identification
- Generic Name
- 4-{2-[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid
- DrugBank Accession Number
- DB04044
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-{2-[(3-Nitrobenzoyl)Amino]Phenoxy}Phthalic Acid (DB04044)
- Weight
- Average: 422.3445
Monoisotopic: 422.075015434 - Chemical Formula
- C21H14N2O8
- 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 UGlycogen phosphorylase, muscle form 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 benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Anilides
- Direct Parent
- Benzanilides
- Alternative Parents
- Diphenylethers / Diarylethers / Benzamides / Benzoic acids / Nitrobenzenes / Benzoyl derivatives / Nitroaromatic compounds / Phenol ethers / Phenoxy compounds / Dicarboxylic acids and derivatives show 8 more
- Substituents
- Allyl-type 1,3-dipolar organic compound / Aromatic homomonocyclic compound / Benzamide / Benzanilide / Benzoic acid / Benzoic acid or derivatives / Benzoyl / C-nitro compound / Carboxamide group / Carboxylic acid show 21 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
- NAQUAVBNIYTIIS-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)
- IUPAC Name
- 4-[2-(3-nitrobenzamido)phenoxy]benzene-1,2-dicarboxylic acid
- SMILES
- OC(=O)C1=C(C=C(OC2=C(NC(=O)C3=CC(=CC=C3)[N+]([O-])=O)C=CC=C2)C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 657140
- PubChem Substance
- 46507160
- ChemSpider
- 571330
- BindingDB
- 50149303
- ChEMBL
- CHEMBL326611
- ZINC
- ZINC000012504111
- PDBe Ligand
- 194
- PDB Entries
- 1z6p
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 0.00234 mg/mL ALOGPS logP 3.09 ALOGPS logP 3.82 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 2.84 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 156.07 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 108.67 m3·mol-1 Chemaxon Polarizability 40.14 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6407 Blood Brain Barrier + 0.6919 Caco-2 permeable - 0.5053 P-glycoprotein substrate Non-substrate 0.7417 P-glycoprotein inhibitor I Non-inhibitor 0.8522 P-glycoprotein inhibitor II Non-inhibitor 0.8045 Renal organic cation transporter Non-inhibitor 0.937 CYP450 2C9 substrate Non-substrate 0.7175 CYP450 2D6 substrate Non-substrate 0.8423 CYP450 3A4 substrate Substrate 0.5148 CYP450 1A2 substrate Non-inhibitor 0.867 CYP450 2C9 inhibitor Inhibitor 0.647 CYP450 2D6 inhibitor Non-inhibitor 0.9676 CYP450 2C19 inhibitor Non-inhibitor 0.521 CYP450 3A4 inhibitor Non-inhibitor 0.9295 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5844 Ames test AMES toxic 0.9383 Carcinogenicity Non-carcinogens 0.6117 Biodegradation Not ready biodegradable 0.8301 Rat acute toxicity 2.2888 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.96 hERG inhibition (predictor II) Non-inhibitor 0.8429
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
- Pyridoxal phosphate binding
- Specific Function
- Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known ...
- Gene Name
- PYGM
- Uniprot ID
- P11217
- Uniprot Name
- Glycogen phosphorylase, muscle form
- Molecular Weight
- 97091.265 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52