Identification
- Generic Name
- 3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid
- DrugBank Accession Number
- DB08302
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid (DB08302)
- Weight
- Average: 301.294
Monoisotopic: 301.095022595 - Chemical Formula
- C16H15NO5
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPeroxisome proliferator-activated receptor gamma 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.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 benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzoic acids
- Alternative Parents
- Benzoyl derivatives / Heteroaromatic compounds / Furans / C-nitro compounds / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Organic oxoazanium compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds show 5 more
- Substituents
- Allyl-type 1,3-dipolar organic compound / Aromatic heteromonocyclic compound / Benzoic acid / Benzoyl / C-nitro compound / Carboxylic acid / Carboxylic acid derivative / Furan / Heteroaromatic compound / Hydrocarbon derivative show 14 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IRHZCQDCMUWUKV-RAXLEYEMSA-N
- InChI
- InChI=1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10-
- IUPAC Name
- 3-{5-[(1Z)-2-nitropent-1-en-1-yl]furan-2-yl}benzoic acid
- SMILES
- CCC\C(=C\C1=CC=C(O1)C1=CC(=CC=C1)C(O)=O)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6006216
- PubChem Substance
- 99444773
- ChemSpider
- 25058543
- ZINC
- ZINC000006050692
- PDBe Ligand
- NRO
- PDB Entries
- 2zk5 / 3adx
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 0.0195 mg/mL ALOGPS logP 3.27 ALOGPS logP 3.46 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 3.95 Chemaxon pKa (Strongest Basic) -2.9 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 6 Chemaxon Refractivity 80.65 m3·mol-1 Chemaxon Polarizability 31.16 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 + 0.9952 Blood Brain Barrier - 0.6256 Caco-2 permeable - 0.5269 P-glycoprotein substrate Non-substrate 0.6389 P-glycoprotein inhibitor I Non-inhibitor 0.7454 P-glycoprotein inhibitor II Non-inhibitor 0.8852 Renal organic cation transporter Non-inhibitor 0.8678 CYP450 2C9 substrate Non-substrate 0.638 CYP450 2D6 substrate Non-substrate 0.816 CYP450 3A4 substrate Substrate 0.5076 CYP450 1A2 substrate Inhibitor 0.6011 CYP450 2C9 inhibitor Non-inhibitor 0.6372 CYP450 2D6 inhibitor Non-inhibitor 0.8895 CYP450 2C19 inhibitor Non-inhibitor 0.5521 CYP450 3A4 inhibitor Non-inhibitor 0.7914 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5137 Ames test Non AMES toxic 0.6011 Carcinogenicity Non-carcinogens 0.6673 Biodegradation Ready biodegradable 0.6523 Rat acute toxicity 2.5998 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5925 hERG inhibition (predictor II) Non-inhibitor 0.9539
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
- Zinc ion binding
- Specific Function
- Nuclear receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the nuclear receptor binds to DNA specific PPAR response elements (PPRE...
- Gene Name
- PPARG
- Uniprot ID
- P37231
- Uniprot Name
- Peroxisome proliferator-activated receptor gamma
- Molecular Weight
- 57619.58 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