2-phenyl-1H-imidazole-4-carboxylic acid
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Overview
- DrugBank ID
- DB07803
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
- Mechanism of Action
Identification
- Generic Name
- 2-phenyl-1H-imidazole-4-carboxylic acid
- DrugBank Accession Number
- DB07803
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 188.1827
Monoisotopic: 188.05857751 - Chemical Formula
- C10H8N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ABeta-lactamase inhibitorStaphylococcus aureus UBeta-lactamase Not Available Escherichia coli (strain K12) - 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 phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Imidazoles
- Direct Parent
- Phenylimidazoles
- Alternative Parents
- Carbonylimidazoles / Benzene and substituted derivatives / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides show 1 more
- Substituents
- 2-phenylimidazole / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Imidazole-4-carbonyl group / Monocarboxylic acid or derivatives show 7 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- HGH57KDY8T
- CAS number
- 77498-98-7
- InChI Key
- XCAXKZJNJCKTQH-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H8N2O2/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
- IUPAC Name
- 2-phenyl-1H-imidazole-4-carboxylic acid
- SMILES
- OC(=O)C1=CNC(=N1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2738139
- PubChem Substance
- 99444274
- ChemSpider
- 2019764
- BindingDB
- 50329857
- ChEMBL
- CHEMBL1232889
- ZINC
- ZINC000000164985
- PDBe Ligand
- G14
- PDB Entries
- 2xp4 / 3grj
Clinical Trials
- Clinical Trials
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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 3.17 mg/mL ALOGPS logP 1.83 ALOGPS logP 0.27 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 1.27 Chemaxon pKa (Strongest Basic) 5.47 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 2 Chemaxon Refractivity 61 m3·mol-1 Chemaxon Polarizability 19.05 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 + 0.9944 Blood Brain Barrier + 0.8807 Caco-2 permeable - 0.6253 P-glycoprotein substrate Non-substrate 0.7545 P-glycoprotein inhibitor I Non-inhibitor 0.9861 P-glycoprotein inhibitor II Non-inhibitor 0.9347 Renal organic cation transporter Non-inhibitor 0.931 CYP450 2C9 substrate Non-substrate 0.7823 CYP450 2D6 substrate Non-substrate 0.8568 CYP450 3A4 substrate Non-substrate 0.8608 CYP450 1A2 substrate Inhibitor 0.5331 CYP450 2C9 inhibitor Non-inhibitor 0.9118 CYP450 2D6 inhibitor Non-inhibitor 0.9577 CYP450 2C19 inhibitor Non-inhibitor 0.5179 CYP450 3A4 inhibitor Non-inhibitor 0.8951 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9272 Ames test Non AMES toxic 0.7841 Carcinogenicity Non-carcinogens 0.8963 Biodegradation Not ready biodegradable 0.7045 Rat acute toxicity 2.4076 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9881 hERG inhibition (predictor II) Non-inhibitor 0.9498
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ukl-1900000000-7324bf269958862e7ed6 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-c1512fd713a0c3f5953b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-f4725c110c75d74c0905 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-b247c596a8e570f624a4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000l-0900000000-f6fe7ae835dc051a564a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-2900000000-b9988595516eef5a2f60 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-2900000000-68fc7ea1ad72518ef1e0 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]- 139.28749 predictedDeepCCS 1.0 (2019) [M+H]+ 141.68306 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.84009 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-lactamase
- Kind
- Protein
- Organism
- Staphylococcus aureus
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Not Available
- Specific Function
- beta-lactamase activity
- Gene Name
- blaZ
- Uniprot ID
- P00807
- Uniprot Name
- Beta-lactamase
- Molecular Weight
- 31348.98 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
2. DetailsBeta-lactamase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Class C beta-lactamase which confers resistance to penicillins and cephalosporins (PubMed:12323371, PubMed:17956081, PubMed:33199391, PubMed:6998377). Has benzylpenicillin- and cephaloridine-hydrolyzing activity (PubMed:3264154, PubMed:3264155, PubMed:6998377). Has weak cefuroxime, cefotaxime, cefoxitin and oxacillin-hydrolyzing activities (PubMed:3264154, PubMed:3264155).
- Specific Function
- beta-lactamase activity
- Gene Name
- ampC
- Uniprot ID
- P00811
- Uniprot Name
- Beta-lactamase
- Molecular Weight
- 41555.3 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 21:26 / Updated at August 26, 2024 19:22