Reparixin

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

Identification

Name
Reparixin
Accession Number
DB12614
Type
Small Molecule
Groups
Investigational
Description

Reparixin has been used in trials studying the treatment and prevention of Breast Cancer, Metastatic Breast Cancer, Pancreatectomy for Chronic Pancreatitis, Islet Transplantation in Diabetes Mellitus Type 1, and Pancreatic Islet Transplantation in Type 1 Diabetes Mellitus.

Structure
Thumb
Synonyms
  • Reparixin
  • Reparixina
  • Réparixine
  • Reparixinum
External IDs
DF -1681Y / DF 1681Y
Categories
UNII
U604E1NB3K
CAS number
266359-83-5
Weight
Average: 283.39
Monoisotopic: 283.124214714
Chemical Formula
C14H21NO3S
InChI Key
KQDRVXQXKZXMHP-LLVKDONJSA-N
InChI
InChI=1S/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)/t11-/m1/s1
IUPAC Name
(2R)-N-methanesulfonyl-2-[4-(2-methylpropyl)phenyl]propanamide
SMILES
CC(C)CC1=CC=C(C=C1)[C@@H](C)C(=O)NS(C)(=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
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

References

General References
Not Available
External Links
PubChem Compound
9838712
PubChem Substance
347828828
ChemSpider
8014432
BindingDB
50169045
ChEMBL
CHEMBL191413
ZINC
ZINC000000008717

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentMetastatic Breast Cancer1
2Active Not RecruitingTreatmentMetastatic Breast Cancer1
2CompletedPreventionIschemia-Reperfusion Injury / Kidney Diseases1
2CompletedTreatmentEarly Allograft Dysfunction / Ischemia-reperfusion Injury in Liver Transplant1
2CompletedTreatmentPancreatic Islet Transplantation in Type 1 Diabetes Mellitus1
2TerminatedTreatmentBreast Cancer1
2, 3CompletedTreatmentPancreatectomy for Chronic Pancreatitis1
3CompletedPreventionIslet Transplantation in Diabetes Mellitus Type 11

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 Solubility0.0103 mg/mLALOGPS
logP2.84ALOGPS
logP2.52ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.24 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity75.72 m3·mol-1ChemAxon
Polarizability30.46 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 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 aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Monoterpenoids
Direct Parent
Aromatic monoterpenoids
Alternative Parents
Phenylacetamides / Monocyclic monoterpenoids / Phenylpropanes / Organosulfonic acids and derivatives / Aminosulfonyl compounds / Carboxylic acids and derivatives / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Aminosulfonyl compound / Aromatic homomonocyclic compound / Aromatic monoterpenoid / Benzenoid / Carbonyl group / Carboxylic acid derivative / Hydrocarbon derivative / Monocyclic benzene moiety / Monocyclic monoterpenoid / Organic nitrogen compound
show 12 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 17:13 / Updated on June 12, 2020 10:53

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