NAV

Imidazole-4-carboxylic acid

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
3D
Similar Structures
Weight
Average: 112.088
Monoisotopic: 112.027277377
Chemical Formula
C4H4N2O2
Synonyms
  • 4-Carboxyimidazole
  • 4-Imidazolecarboxylic acid
External IDs
  • J110.448I
  • NSC-32340
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
ChemSpider
13460
ChEMBL
CHEMBL1773943
ZINC
ZINC000004720641

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility99.8 mg/mLALOGPS
logP-0.19ALOGPS
logP-1.4Chemaxon
logS-0.05ALOGPS
pKa (Strongest Acidic)1.24Chemaxon
pKa (Strongest Basic)6.13Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area65.98 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity25.9 m3·mol-1Chemaxon
Polarizability9.66 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9200000000-cdd499932ba60131a971
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-51eab01d97a7b09dc7e9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1900000000-eeab1070a2d3157ea969
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-6900000000-afc9a93f05c25e7ac613
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fr6-9000000000-72a750b69ddec7387661
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-ce0aa857b04d4c3c3050
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-115.3557971
predicted
DarkChem Lite v0.1.0
[M+H]+116.2147971
predicted
DarkChem Lite v0.1.0
[M+Na]+115.5595971
predicted
DarkChem Lite v0.1.0

Drug created at December 15, 2020 18:15 / Updated at January 08, 2021 01:07