4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID
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Identification
- Generic Name
- 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID
- DrugBank Accession Number
- DB07498
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 277.2328
Monoisotopic: 277.069870477 - Chemical Formula
- C12H11N3O5
- 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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAldose reductase 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 phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Oxadiazoles
- Direct Parent
- Phenyloxadiazoles
- Alternative Parents
- Nitrobenzenes / Nitroaromatic compounds / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Organic oxoazanium compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds show 5 more
- Substituents
- Allyl-type 1,3-dipolar organic compound / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / C-nitro compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative show 17 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- C-nitro compound, monocarboxylic acid, 1,2,4-oxadiazole (CHEBI:41198)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LQQYZJRCWBRIMW-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)
- IUPAC Name
- 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
- SMILES
- OC(=O)CCCC1=NC(=NO1)C1=CC(=CC=C1)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 2ikg
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 0.199 mg/mL ALOGPS logP 1.93 ALOGPS logP 2.53 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 4.03 Chemaxon pKa (Strongest Basic) -2.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 119.36 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 78.34 m3·mol-1 Chemaxon Polarizability 26.83 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 + 0.8445 Blood Brain Barrier + 0.7865 Caco-2 permeable - 0.5995 P-glycoprotein substrate Non-substrate 0.7614 P-glycoprotein inhibitor I Non-inhibitor 0.9569 P-glycoprotein inhibitor II Non-inhibitor 0.9395 Renal organic cation transporter Non-inhibitor 0.9396 CYP450 2C9 substrate Non-substrate 0.7472 CYP450 2D6 substrate Non-substrate 0.8377 CYP450 3A4 substrate Non-substrate 0.5881 CYP450 1A2 substrate Non-inhibitor 0.6218 CYP450 2C9 inhibitor Non-inhibitor 0.7455 CYP450 2D6 inhibitor Non-inhibitor 0.9076 CYP450 2C19 inhibitor Non-inhibitor 0.7617 CYP450 3A4 inhibitor Non-inhibitor 0.7138 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6722 Ames test AMES toxic 0.7916 Carcinogenicity Non-carcinogens 0.8592 Biodegradation Not ready biodegradable 0.6428 Rat acute toxicity 2.4374 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9334 hERG inhibition (predictor II) Non-inhibitor 0.944
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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1. DetailsAldose reductase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Glyceraldehyde oxidoreductase activity
- Specific Function
- Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.
- Gene Name
- AKR1B1
- Uniprot ID
- P15121
- Uniprot Name
- Aldose reductase
- Molecular Weight
- 35853.125 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 21:22 / Updated at June 12, 2020 16:52