5-(2-NITROPHENYL)-2-FUROIC ACID
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Identification
- Generic Name
- 5-(2-NITROPHENYL)-2-FUROIC ACID
- DrugBank Accession Number
- DB07408
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 233.177
Monoisotopic: 233.032422339 - Chemical Formula
- C11H7NO5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMethionine aminopeptidase Not Available Escherichia coli (strain K12) - 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 nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Nitrobenzenes
- Direct Parent
- Nitrobenzenes
- Alternative Parents
- Nitroaromatic compounds / Furoic acids / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Organic oxoazanium compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organooxygen compounds show 3 more
- Substituents
- Allyl-type 1,3-dipolar organic compound / Aromatic heteromonocyclic compound / C-nitro compound / Carboxylic acid / Carboxylic acid derivative / Furan / Furoic acid / Furoic acid or derivatives / Heteroaromatic compound / Hydrocarbon derivative show 15 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- GAR5WG9DZJ
- CAS number
- Not Available
- InChI Key
- XUFDYUSOQQYQRL-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,13,14)
- IUPAC Name
- 5-(2-nitrophenyl)furan-2-carboxylic acid
- SMILES
- OC(=O)C1=CC=C(O1)C1=C(C=CC=C1)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 736027
- PubChem Substance
- 99443879
- ChemSpider
- 643167
- BindingDB
- 50175439
- ChEMBL
- CHEMBL425386
- ZINC
- ZINC000000155127
- PDBe Ligand
- B23
- PDB Entries
- 2q92
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 0.0793 mg/mL ALOGPS logP 2.36 ALOGPS logP 2.2 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 3.12 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 93.58 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 57.04 m3·mol-1 Chemaxon Polarizability 21.4 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 + 0.9324 Blood Brain Barrier + 0.6688 Caco-2 permeable - 0.5067 P-glycoprotein substrate Non-substrate 0.8888 P-glycoprotein inhibitor I Non-inhibitor 0.7865 P-glycoprotein inhibitor II Non-inhibitor 0.7608 Renal organic cation transporter Non-inhibitor 0.9353 CYP450 2C9 substrate Non-substrate 0.7314 CYP450 2D6 substrate Non-substrate 0.8478 CYP450 3A4 substrate Non-substrate 0.5389 CYP450 1A2 substrate Inhibitor 0.7457 CYP450 2C9 inhibitor Non-inhibitor 0.6881 CYP450 2D6 inhibitor Non-inhibitor 0.9343 CYP450 2C19 inhibitor Non-inhibitor 0.7528 CYP450 3A4 inhibitor Non-inhibitor 0.9575 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8225 Ames test AMES toxic 0.8656 Carcinogenicity Non-carcinogens 0.5969 Biodegradation Ready biodegradable 0.5427 Rat acute toxicity 2.5999 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9459 hERG inhibition (predictor II) Non-inhibitor 0.9499
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03e9-5920000000-ed97ee8aafd70f21b4b7 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]- 140.89645 predictedDeepCCS 1.0 (2019) [M+H]+ 143.59267 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.62865 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMethionine aminopeptidase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Metalloaminopeptidase activity
- Specific Function
- Removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, ...
- Gene Name
- map
- Uniprot ID
- P0AE18
- Uniprot Name
- Methionine aminopeptidase
- Molecular Weight
- 29330.585 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 21:21 / Updated at June 12, 2020 16:52