NAV

Danirixin

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

Identification

Generic Name
Danirixin
DrugBank Accession Number
DB11922
Background

Danirixin has been used in trials studying the treatment and basic science of Virus Diseases, Nutritional Status, Pulmonary Disease, Chronic Obstructive, and Infections, Respiratory Syncytial Virus.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 441.9
Monoisotopic: 441.0925332
Chemical Formula
C19H21ClFN3O4S
Synonyms
  • Danirixin
External IDs
  • GSK-1325756B
  • GSK1325756
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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 n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
N-phenylureas
Direct Parent
N-phenylureas
Alternative Parents
Benzenesulfonyl compounds / M-chlorophenols / Toluenes / 1-hydroxy-4-unsubstituted benzenoids / Fluorobenzenes / Chlorobenzenes / Piperidines / Aryl chlorides / Aryl fluorides / Sulfones
show 8 more
Substituents
1-hydroxy-4-unsubstituted benzenoid / 3-chlorophenol / 3-halophenol / Amine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Benzenesulfonyl group
show 24 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
R318PGH5VP
CAS number
954126-98-8
InChI Key
NGYNBSHYFOFVLS-LBPRGKRZSA-N
InChI
InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1
IUPAC Name
1-{4-chloro-2-hydroxy-3-[(3S)-piperidine-3-sulfonyl]phenyl}-3-(3-fluoro-2-methylphenyl)urea
SMILES
CC1=C(NC(=O)NC2=CC=C(Cl)C(=C2O)S(=O)(=O)[C@H]2CCCNC2)C=CC=C1F

References

General References
Not Available
PubChem Compound
24780598
PubChem Substance
347828253
ChemSpider
30790742
ChEMBL
CHEMBL3039531
ZINC
ZINC000095627831

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)2
2CompletedTreatmentViral Disease1
2TerminatedTreatmentChronic Obstructive Pulmonary Disease (COPD)2
2TerminatedTreatmentViral Disease1
1CompletedBasic ScienceChronic Obstructive Pulmonary Disease (COPD)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 Solubility0.0662 mg/mLALOGPS
logP2.41ALOGPS
logP3.01Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)5.34Chemaxon
pKa (Strongest Basic)8.22Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area107.53 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity111.66 m3·mol-1Chemaxon
Polarizability41.94 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/MSsplash10-00kf-0004900000-ab9c3da0457789d81ddf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-1221900000-c60664785cb7dc11169a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0923800000-47a44fd530136b78457e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000m-6692000000-68a93ff75639921b3daa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2900200000-0037314ec20a47d1c8c2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9200000000-6d34e959e5a632198c5d
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]-187.6869
predicted
DeepCCS 1.0 (2019)
[M+H]+190.08247
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.39058
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:00 / Updated at February 21, 2021 18:53