1-Methylimidazole
Star0
Identification
- Generic Name
- 1-Methylimidazole
- DrugBank Accession Number
- DB02671
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 83.1118
Monoisotopic: 83.060923234 - Chemical Formula
- C4H7N2
- 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 UMyoglobin Not Available Humans USensor protein FixL Not Available Bradyrhizobium japonicum (strain USDA 110) - 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 n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Imidazoles
- Direct Parent
- N-substituted imidazoles
- Alternative Parents
- Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives / Organic cations
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / N-substituted imidazole / Organic cation / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- P4617QS63Y
- CAS number
- 616-47-7
- InChI Key
- MCTWTZJPVLRJOU-UHFFFAOYSA-O
- InChI
- InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/p+1
- IUPAC Name
- 1-methyl-1H-imidazol-3-ium
- SMILES
- CN1C=C[NH+]=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1aet / 1duo / 1lsx / 2h7r / 4hez / 4jo5 / 5ixv
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) -6 °C PhysProp boiling point (°C) 195.5 °C PhysProp water solubility 1E+006 mg/L (at 20 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP -0.06 HANSCH,C ET AL. (1995) pKa 6.95 (at 25 °C) PERRIN,DD (1965) - Predicted Properties
Property Value Source Water Solubility 2.26 mg/mL ALOGPS logP -1.5 ALOGPS logP 0.078 Chemaxon logS -1.7 ALOGPS pKa (Strongest Basic) 6.58 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 19.07 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 23.96 m3·mol-1 Chemaxon Polarizability 9 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6361 Blood Brain Barrier + 0.9754 Caco-2 permeable + 0.6093 P-glycoprotein substrate Non-substrate 0.7224 P-glycoprotein inhibitor I Non-inhibitor 0.9857 P-glycoprotein inhibitor II Non-inhibitor 0.9494 Renal organic cation transporter Non-inhibitor 0.7455 CYP450 2C9 substrate Non-substrate 0.8235 CYP450 2D6 substrate Non-substrate 0.8845 CYP450 3A4 substrate Non-substrate 0.7897 CYP450 1A2 substrate Non-inhibitor 0.9291 CYP450 2C9 inhibitor Non-inhibitor 0.9215 CYP450 2D6 inhibitor Non-inhibitor 0.8937 CYP450 2C19 inhibitor Non-inhibitor 0.925 CYP450 3A4 inhibitor Non-inhibitor 0.8809 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6544 Ames test Non AMES toxic 0.7417 Carcinogenicity Non-carcinogens 0.9175 Biodegradation Ready biodegradable 0.7428 Rat acute toxicity 2.4165 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8629 hERG inhibition (predictor II) Non-inhibitor 0.8881
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-9000000000-30526bf7b40a80a52b93 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]- 108.53956 predictedDeepCCS 1.0 (2019) [M+H]+ 111.121864 predictedDeepCCS 1.0 (2019) [M+Na]+ 119.53544 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsMyoglobin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxygen transporter activity
- Specific Function
- Serves as a reserve supply of oxygen and facilitates the movement of oxygen within muscles.
- Gene Name
- MB
- Uniprot ID
- P02144
- Uniprot Name
- Myoglobin
- Molecular Weight
- 17183.725 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]
2. DetailsSensor protein FixL
- Kind
- Protein
- Organism
- Bradyrhizobium japonicum (strain USDA 110)
- Pharmacological action
- Unknown
- General Function
- Phosphorelay sensor kinase activity
- Specific Function
- Putative oxygen sensor; modulates the activity of FixJ, a transcriptional activator of nitrogen fixation fixK gene. FixL probably acts as a kinase that phosphorylates FixJ.
- Gene Name
- fixL
- Uniprot ID
- P23222
- Uniprot Name
- Sensor protein FixL
- Molecular Weight
- 55651.92 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45