Ozagrel

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

Identification

Name
Ozagrel
Accession Number
DB12017
Type
Small Molecule
Groups
Investigational
Description

Ozagrel has been used in trials studying the treatment of Dry Eye Syndromes.

Structure
Thumb
Synonyms
Not Available
External IDs
KCT-0809
Product Ingredients
IngredientUNIICASInChI Key
Ozagrel HydrochlorideW222U960HS78712-43-3CWKFWBJJNNPGAM-IPZCTEOASA-N
Ozagrel Sodium4X5577N3ET189224-26-8NCNYJCOBUTXCBR-IPZCTEOASA-M
Categories
UNII
L256JB984D
CAS number
82571-53-7
Weight
Average: 228.251
Monoisotopic: 228.089877634
Chemical Formula
C13H12N2O2
InChI Key
SHZKQBHERIJWAO-AATRIKPKSA-N
InChI
InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+
IUPAC Name
(2E)-3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoic acid
SMILES
OC(=O)\C=C\C1=CC=C(CN2C=CN=C2)C=C1

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
5282440
PubChem Substance
347828334
ChemSpider
4445594
BindingDB
50017896
ChEBI
134938
ChEMBL
CHEMBL11662
Wikipedia
Ozagrel

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedNot AvailableDry Eye Syndromes1
2CompletedTreatmentDry Eye Syndromes3
3CompletedNot AvailableDry Eye With Sjögren's Syndrome2
3TerminatedNot AvailableDry Eye With Sjögren's Syndrome1
4CompletedTreatmentCerebral Infarctions1

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 Solubility0.424 mg/mLALOGPS
logP1.79ALOGPS
logP1.19ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)4.21ChemAxon
pKa (Strongest Basic)6.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.12 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity65.52 m3·mol-1ChemAxon
Polarizability23.89 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
MS/MS Spectrum - , positiveLC-MS/MSsplash10-03di-0930000000-29afc6ddb6054bfc795c
MS/MS Spectrum - , positiveLC-MS/MSsplash10-03di-0920000000-6dcd8086c8924bc1988e

Taxonomy

Description
This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Cinnamic acids and derivatives
Sub Class
Cinnamic acids
Direct Parent
Cinnamic acids
Alternative Parents
Styrenes / Imidazolyl carboxylic acids and derivatives / N-substituted imidazoles / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
Cinnamic acid / Imidazolyl carboxylic acid derivative / Styrene / Monocyclic benzene moiety / N-substituted imidazole / Benzenoid / Azole / Imidazole / Heteroaromatic compound / Carboxylic acid derivative
show 13 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:11 / Updated on November 02, 2018 09:03