NAV

Reparixin

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

Identification

Generic Name
Reparixin
DrugBank Accession Number
DB12614
Background

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.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 283.39
Monoisotopic: 283.124214714
Chemical Formula
C14H21NO3S
Synonyms
  • Reparixin
  • Reparixina
  • Réparixine
  • Reparixinum
External IDs
  • DF -1681Y
  • DF 1681Y
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Affected organisms
Not Available

Chemical Identifiers

UNII
U604E1NB3K
CAS number
266359-83-5
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

References

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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedPreventionIslet Transplantation in Diabetes Mellitus Type 11
3CompletedTreatmentCoronavirus Disease 2019 (COVID‑19) / Viral Pneumonia1
3RecruitingTreatmentCoronavirus Disease 2019 (COVID‑19) / Infectious Pneumonia / Severe Covid-191
2CompletedPreventionIschemia Reperfusion Injury / Kidney Diseases1
2CompletedTreatmentEarly Allograft Dysfunction / Ischemia-reperfusion Injury in Liver Transplant1

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/MSsplash10-053r-0790000000-f979eee4d62df6e9617a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-912d8cf8effc71130c22
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-6930000000-2e5c824a5a5931febac8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0i09-1900000000-d44bfeab815fb0eccc48
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-2900000000-20f9cf4aeaabef9067d4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-c84de7dc214b19275977
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-183.3847312
predicted
DarkChem Lite v0.1.0
[M-H]-165.8467
predicted
DeepCCS 1.0 (2019)
[M+H]+183.5743312
predicted
DarkChem Lite v0.1.0
[M+H]+168.20505
predicted
DeepCCS 1.0 (2019)
[M+Na]+183.3610312
predicted
DarkChem Lite v0.1.0
[M+Na]+174.57486
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:13 / Updated at February 21, 2021 18:53