1-Methylimidazole

Identification

Name
1-Methylimidazole
Accession Number
DB02671  (EXPT00077)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
P4617QS63Y
CAS number
616-47-7
Weight
Average: 83.1118
Monoisotopic: 83.060923234
Chemical Formula
C4H7N2
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMyoglobinNot AvailableHuman
USensor protein FixLNot AvailableBradyrhizobium 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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
444235
PubChem Substance
46506280
ChemSpider
392224
BindingDB
7884
ChEBI
113454
HET
1MZ
PDB Entries
1aet / 1duo / 1lsx / 2h7r / 4hez / 4jo5 / 5ixv

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)-6 °CPhysProp
boiling point (°C)195.5 °CPhysProp
water solubility1E+006 mg/L (at 20 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP-0.06HANSCH,C ET AL. (1995)
pKa6.95 (at 25 °C)PERRIN,DD (1965)
Predicted Properties
PropertyValueSource
Water Solubility2.26 mg/mLALOGPS
logP-1.5ALOGPS
logP0.078ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)6.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area19.07 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.96 m3·mol-1ChemAxon
Polarizability9 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6361
Blood Brain Barrier+0.9754
Caco-2 permeable+0.6093
P-glycoprotein substrateNon-substrate0.7224
P-glycoprotein inhibitor INon-inhibitor0.9857
P-glycoprotein inhibitor IINon-inhibitor0.9494
Renal organic cation transporterNon-inhibitor0.7455
CYP450 2C9 substrateNon-substrate0.8235
CYP450 2D6 substrateNon-substrate0.8845
CYP450 3A4 substrateNon-substrate0.7897
CYP450 1A2 substrateNon-inhibitor0.9291
CYP450 2C9 inhibitorNon-inhibitor0.9215
CYP450 2D6 inhibitorNon-inhibitor0.8937
CYP450 2C19 inhibitorNon-inhibitor0.925
CYP450 3A4 inhibitorNon-inhibitor0.8809
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6544
Ames testNon AMES toxic0.7417
CarcinogenicityNon-carcinogens0.9175
BiodegradationReady biodegradable0.7428
Rat acute toxicity2.4165 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8629
hERG inhibition (predictor II)Non-inhibitor0.8881
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
N-substituted imidazole / Heteroaromatic compound / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound / Organic cation / Aromatic heteromonocyclic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:01