Misonidazole

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Misonidazole
Accession Number
DB11716
Type
Small Molecule
Groups
Investigational
Description

Misonidazole is under investigation in clinical trial NCT00038038 (Assessment of Head and Neck Tumor Hypoxia Using 18F-Fluoromisonidazole).

Structure
Thumb
Synonyms
Not Available
Categories
UNII
8FE7LTN8XE
CAS number
13551-87-6
Weight
Average: 201.182
Monoisotopic: 201.074955846
Chemical Formula
C7H11N3O4
InChI Key
OBBCSXFCDPPXOL-UHFFFAOYSA-N
InChI
InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3
IUPAC Name
1-methoxy-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol
SMILES
COCC(O)CN1C=CN=C1[N+]([O-])=O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
CarbamazepineThe serum concentration of Misonidazole can be decreased when it is combined with Carbamazepine.
FosphenytoinThe serum concentration of Misonidazole can be decreased when it is combined with Fosphenytoin.
MephenytoinThe serum concentration of Misonidazole can be decreased when it is combined with Mephenytoin.
MethylphenobarbitalThe serum concentration of Misonidazole can be decreased when it is combined with Methylphenobarbital.
PhenobarbitalThe serum concentration of Misonidazole can be decreased when it is combined with Phenobarbital.
PhenytoinThe serum concentration of Misonidazole can be decreased when it is combined with Phenytoin.
PrimidoneThe serum concentration of Misonidazole can be decreased when it is combined with Primidone.
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
26105
PubChem Substance
347828079
ChemSpider
24317
ChEMBL
CHEMBL42161
Wikipedia
Misonidazole

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
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility6.8 mg/mLALOGPS
logP-0.27ALOGPS
logP0.025ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)13.97ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area90.42 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.71 m3·mol-1ChemAxon
Polarizability18.58 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

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 nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
Kingdom
Organic compounds
Super Class
Organic 1,3-dipolar compounds
Class
Allyl-type 1,3-dipolar organic compounds
Sub Class
Organic nitro compounds
Direct Parent
Nitroaromatic compounds
Alternative Parents
N-substituted imidazoles / Heteroaromatic compounds / Secondary alcohols / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic zwitterions
show 2 more
Substituents
Nitroaromatic compound / N-substituted imidazole / Azole / Imidazole / Heteroaromatic compound / Secondary alcohol / Dialkyl ether / Ether / Azacycle / Organoheterocyclic compound
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:41 / Updated on November 02, 2018 07:14