Imidazole-4-carboxylic acid
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Imidazole-4-carboxylic acid
- DrugBank Accession Number
- DB16194
- Background
Imidazole-4-carboxylic acid is under investigation in clinical trial NCT00583895 (Safety and Efficacy Study of Imcooh Cream in Patients Suffering From Moderate Atopic Dermatitis).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 112.088
Monoisotopic: 112.027277377 - Chemical Formula
- C4H4N2O2
- Synonyms
- 4-Carboxyimidazole
- 4-Imidazolecarboxylic acid
- External IDs
- J110.448I
- NSC-32340
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- AE82Z8U4GJ
- CAS number
- 1072-84-0
- InChI Key
- NKWCGTOZTHZDHB-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)
- IUPAC Name
- 1H-imidazole-4-carboxylic acid
- SMILES
- OC(=O)C1=CNC=N1
References
- General References
- Not Available
- External Links
- ChemSpider
- 13460
- ChEMBL
- CHEMBL1773943
- ZINC
- ZINC000004720641
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 99.8 mg/mL ALOGPS logP -0.19 ALOGPS logP -1.4 Chemaxon logS -0.05 ALOGPS pKa (Strongest Acidic) 1.24 Chemaxon pKa (Strongest Basic) 6.13 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 25.9 m3·mol-1 Chemaxon Polarizability 9.66 Å3 Chemaxon Number of Rings 1 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9200000000-cdd499932ba60131a971 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-51eab01d97a7b09dc7e9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-1900000000-eeab1070a2d3157ea969 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-6900000000-afc9a93f05c25e7ac613 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fr6-9000000000-72a750b69ddec7387661 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-ce0aa857b04d4c3c3050 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]- 115.3557971 predictedDarkChem Lite v0.1.0 [M+H]+ 116.2147971 predictedDarkChem Lite v0.1.0 [M+Na]+ 115.5595971 predictedDarkChem Lite v0.1.0
Drug created at December 15, 2020 18:15 / Updated at January 08, 2021 01:07