NAV

Elubrixin

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

Identification

Generic Name
Elubrixin
DrugBank Accession Number
DB12135
Background

Elubrixin has been used in trials studying the treatment of Cystic Fibrosis, Colitis, Ulcerative, and Chronic Obstructive Pulmonary Disease (COPD).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 463.31
Monoisotopic: 462.0331598
Chemical Formula
C17H17Cl2FN4O4S
Synonyms
  • Elubrixin
External IDs
  • SB-656933
  • SB-656933-AAF
  • SB656933
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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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonamides
Direct Parent
Benzenesulfonamides
Alternative Parents
N-phenylureas / Benzenesulfonyl compounds / M-chlorophenols / 1-hydroxy-4-unsubstituted benzenoids / Fluorobenzenes / Chlorobenzenes / Piperazines / Organosulfonamides / Aryl chlorides / Aryl fluorides
show 9 more
Substituents
1,4-diazinane / 1-hydroxy-4-unsubstituted benzenoid / 3-chlorophenol / 3-halophenol / Amine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle
show 27 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
MW2AIJ8USP
CAS number
688763-64-6
InChI Key
YQYFEGTYCUQBEI-UHFFFAOYSA-N
InChI
InChI=1S/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26)
IUPAC Name
1-[4-chloro-2-hydroxy-3-(piperazine-1-sulfonyl)phenyl]-3-(2-chloro-3-fluorophenyl)urea
SMILES
OC1=C(C(Cl)=CC=C1NC(=O)NC1=C(Cl)C(F)=CC=C1)S(=O)(=O)N1CCNCC1

References

General References
Not Available
PubChem Compound
10479502
PubChem Substance
347828433
ChemSpider
8654910
BindingDB
50398333
ChEMBL
CHEMBL2178579

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentCystic Fibrosis (CF)1
2TerminatedTreatmentUlcerative Colitis1
1CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)2
1CompletedTreatmentCystic Fibrosis (CF)1

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 Solubility0.0989 mg/mLALOGPS
logP2.15ALOGPS
logP1.64Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)5.78Chemaxon
pKa (Strongest Basic)7.18Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area110.77 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity110.57 m3·mol-1Chemaxon
Polarizability41.09 Å3Chemaxon
Number of Rings3Chemaxon
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/MSsplash10-03di-0400900000-144ea88dc9944e64ff5f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0319200000-c0744dc3ee6578092795
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-1260900000-272e4062b768fa2001c7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-2312900000-3d8a2289617964a2b30a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9002400000-fc67af11bc4637d892c1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-9431200000-36f9814d0dde5ae2600a
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]-193.92084
predicted
DeepCCS 1.0 (2019)
[M+H]+196.27885
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.77249
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:25 / Updated at February 21, 2021 18:53