Identification
- Generic Name
- 1h-Benoximidazole-2-Carboxylic Acid
- DrugBank Accession Number
- DB03028
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1h-Benoximidazole-2-Carboxylic Acid (DB03028)
- Weight
- Average: 162.1454
Monoisotopic: 162.042927446 - Chemical Formula
- C8H6N2O2
- 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 UCathepsin D 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 benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzimidazoles
- Sub Class
- Not Available
- Direct Parent
- Benzimidazoles
- Alternative Parents
- Benzenoids / Imidazoles / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides show 1 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Imidazole show 7 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- benzimidazolecarboxylic acid (CHEBI:46117)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- C59S3E32RV
- CAS number
- Not Available
- InChI Key
- RHXSYTACTOMVLJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)
- IUPAC Name
- 1H-1,3-benzodiazole-2-carboxylic acid
- SMILES
- OC(=O)C1=NC2=CC=CC=C2N1
References
- General References
- Not Available
- External Links
- PDB Entries
- 5mho
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 3.12 mg/mL ALOGPS logP 1.3 ALOGPS logP 0.77 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 1.83 Chemaxon pKa (Strongest Basic) 3.64 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 65.98 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 41.7 m3·mol-1 Chemaxon Polarizability 15.65 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9926 Blood Brain Barrier + 0.9233 Caco-2 permeable - 0.6698 P-glycoprotein substrate Non-substrate 0.617 P-glycoprotein inhibitor I Non-inhibitor 0.9907 P-glycoprotein inhibitor II Non-inhibitor 0.9855 Renal organic cation transporter Non-inhibitor 0.9319 CYP450 2C9 substrate Non-substrate 0.8371 CYP450 2D6 substrate Non-substrate 0.8414 CYP450 3A4 substrate Non-substrate 0.8368 CYP450 1A2 substrate Non-inhibitor 0.8488 CYP450 2C9 inhibitor Non-inhibitor 0.9367 CYP450 2D6 inhibitor Non-inhibitor 0.9535 CYP450 2C19 inhibitor Non-inhibitor 0.8359 CYP450 3A4 inhibitor Non-inhibitor 0.9023 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9776 Ames test Non AMES toxic 0.8692 Carcinogenicity Non-carcinogens 0.9358 Biodegradation Not ready biodegradable 0.7306 Rat acute toxicity 2.5144 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9802 hERG inhibition (predictor II) Non-inhibitor 0.9638
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
- Aspartic-type endopeptidase activity
- Specific Function
- Acid protease active in intracellular protein breakdown. Involved in the pathogenesis of several diseases such as breast cancer and possibly Alzheimer disease.
- Gene Name
- CTSD
- Uniprot ID
- P07339
- Uniprot Name
- Cathepsin D
- Molecular Weight
- 44551.845 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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