4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID
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Identification
- Generic Name
- 4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID
- DrugBank Accession Number
- DB08570
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 240.1696
Monoisotopic: 240.038235998 - Chemical Formula
- C9H8N2O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNeuraminidase Not Available Influenza B virus (strain B/Lee/1940) UNeuraminidase Not Available Influenza A virus (strain A/Tokyo/3/1967 H2N2) - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Acylaminobenzoic acid and derivatives
- Alternative Parents
- Nitrobenzoic acids and derivatives / Acetanilides / Hydroxybenzoic acid derivatives / Nitrophenols / Benzoic acids / N-acetylarylamines / Nitrobenzenes / Benzoyl derivatives / Nitroaromatic compounds / 1-hydroxy-2-unsubstituted benzenoids show 11 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Acetamide / Acetanilide / Acylaminobenzoic acid or derivatives / Allyl-type 1,3-dipolar organic compound / Anilide / Aromatic homomonocyclic compound / Benzoic acid / Benzoyl show 26 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
- JIDRTCHFBHJIDG-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H8N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15)
- IUPAC Name
- 4-acetamido-3-hydroxy-5-nitrobenzoic acid
- SMILES
- CC(=O)NC1=C(O)C=C(C=C1[N+]([O-])=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3364665
- PubChem Substance
- 99445041
- ChemSpider
- 2610453
- ChEMBL
- CHEMBL324455
- ZINC
- ZINC000003833968
- PDBe Ligand
- ST1
- PDB Entries
- 1ivb / 1ivd
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 0.633 mg/mL ALOGPS logP 1.41 ALOGPS logP 0.5 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 3.41 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 129.77 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 56.48 m3·mol-1 Chemaxon Polarizability 20.89 Å3 Chemaxon Number of Rings 1 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 - 0.5318 Blood Brain Barrier - 0.7867 Caco-2 permeable - 0.5244 P-glycoprotein substrate Non-substrate 0.6698 P-glycoprotein inhibitor I Non-inhibitor 0.943 P-glycoprotein inhibitor II Non-inhibitor 0.9921 Renal organic cation transporter Non-inhibitor 0.9714 CYP450 2C9 substrate Non-substrate 0.7129 CYP450 2D6 substrate Non-substrate 0.8514 CYP450 3A4 substrate Non-substrate 0.5461 CYP450 1A2 substrate Non-inhibitor 0.8686 CYP450 2C9 inhibitor Inhibitor 0.6929 CYP450 2D6 inhibitor Non-inhibitor 0.9594 CYP450 2C19 inhibitor Non-inhibitor 0.8421 CYP450 3A4 inhibitor Non-inhibitor 0.9072 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8931 Ames test AMES toxic 0.7557 Carcinogenicity Non-carcinogens 0.6301 Biodegradation Not ready biodegradable 0.7597 Rat acute toxicity 2.2024 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9248 hERG inhibition (predictor II) Non-inhibitor 0.9365
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0005-2910000000-a930dee3f8bdbdf6f4a4 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]- 160.557509 predictedDarkChem Lite v0.1.0 [M-H]- 156.39162 predictedDeepCCS 1.0 (2019) [M+H]+ 162.336409 predictedDarkChem Lite v0.1.0 [M+H]+ 158.54152 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.046309 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.96336 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsNeuraminidase
- Kind
- Protein
- Organism
- Influenza B virus (strain B/Lee/1940)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Catalyzes the removal of terminal sialic acid residues from viral and cellular glycoconjugates. Cleaves off the terminal sialic acids on the glycosylated HA during virus budding to facilitate virus...
- Gene Name
- NA
- Uniprot ID
- P03474
- Uniprot Name
- Neuraminidase
- Molecular Weight
- 51441.185 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]
2. DetailsNeuraminidase
- Kind
- Protein
- Organism
- Influenza A virus (strain A/Tokyo/3/1967 H2N2)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Catalyzes the removal of terminal sialic acid residues from viral and cellular glycoconjugates. Cleaves off the terminal sialic acids on the glycosylated HA during virus budding to facilitate virus...
- Gene Name
- NA
- Uniprot ID
- P06820
- Uniprot Name
- Neuraminidase
- Molecular Weight
- 52130.36 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 21:32 / Updated at June 12, 2020 16:52