Pimonidazole

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

Identification

Name
Pimonidazole
Accession Number
DB12485
Type
Small Molecule
Groups
Investigational
Description

Pimonidazole is under investigation for the diagnostic of Prostate Cancer and Head and Neck Cancer.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
46JO4D76R2
CAS number
70132-50-2
Weight
Average: 254.29
Monoisotopic: 254.137890456
Chemical Formula
C11H18N4O3
InChI Key
WVWOOAYQYLJEFD-UHFFFAOYSA-N
InChI
InChI=1S/C11H18N4O3/c16-10(8-13-5-2-1-3-6-13)9-14-7-4-12-11(14)15(17)18/h4,7,10,16H,1-3,5-6,8-9H2
IUPAC Name
1-(2-nitro-1H-imidazol-1-yl)-3-(piperidin-1-yl)propan-2-ol
SMILES
OC(CN1C=CN=C1[N+]([O-])=O)CN1CCCCC1

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
50981
PubChem Substance
347828723
ChemSpider
46214
ChEMBL
CHEMBL58752

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
0RecruitingNot AvailableKidney Diseases1
1, 2RecruitingDiagnosticTongue Cancer1
2CompletedTreatmentProstate Cancer1
2RecruitingDiagnosticHead and Neck Carcinoma1
2WithdrawnDiagnosticMelanoma / Skin Cancers1
Not AvailableRecruitingOtherProstate Cancer1

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 Solubility4.92 mg/mLALOGPS
logP0.58ALOGPS
logP0.94ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)14.39ChemAxon
pKa (Strongest Basic)8.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area84.43 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity65.83 m3·mol-1ChemAxon
Polarizability25.32 Å3ChemAxon
Number of Rings2ChemAxon
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
Piperidines / N-substituted imidazoles / Heteroaromatic compounds / Trialkylamines / Secondary alcohols / 1,2-aminoalcohols / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Azacyclic compounds / Organopnictogen compounds
show 3 more
Substituents
Nitroaromatic compound / N-substituted imidazole / Piperidine / Azole / Imidazole / Heteroaromatic compound / 1,2-aminoalcohol / Secondary alcohol / Tertiary amine / Tertiary aliphatic amine
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:34 / Updated on August 02, 2018 06:39