NAV

GSK-256066

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

Identification

Generic Name
GSK-256066
DrugBank Accession Number
DB12137
Background

Gsk256066 has been used in trials studying the treatment and diagnostic of SAR, Asthma, Mild Asthma, Allergic Rhinitis, and Seasonal Allergic Rhinitis, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 518.584
Monoisotopic: 518.162390652
Chemical Formula
C27H26N4O5S
Synonyms
Not Available
External IDs
  • GSK-256066
  • GSK256066
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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interactions in your software
RiociguatGSK-256066 may increase the hypotensive activities of Riociguat.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as quinoline-3-carboxamides. These are quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Quinoline carboxamides
Direct Parent
Quinoline-3-carboxamides
Alternative Parents
4-aminoquinolines / Aminophenyl ethers / Pyridinecarboxylic acids and derivatives / Benzamides / Benzenesulfonyl compounds / Methoxyanilines / Anisoles / Phenoxy compounds / Methoxybenzenes / Benzoyl derivatives
show 13 more
Substituents
4-aminoquinoline / Alkyl aryl ether / Amine / Amino acid or derivatives / Aminophenyl ether / Aminopyridine / Aminoquinoline / Aniline or substituted anilines / Anisole / Aromatic heteropolycyclic compound
show 32 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
2D6GK059SR
CAS number
801312-28-7
InChI Key
JFHROPTYMMSOLG-UHFFFAOYSA-N
InChI
InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)
IUPAC Name
6-[3-(dimethylcarbamoyl)benzenesulfonyl]-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide
SMILES
COC1=CC=CC(NC2=C(C=NC3=C(C)C=C(C=C23)S(=O)(=O)C2=CC(=CC=C2)C(=O)N(C)C)C(N)=O)=C1

References

General References
Not Available
PubChem Compound
9827968
PubChem Substance
347828434
ChemSpider
8003709
BindingDB
50415001
ChEMBL
CHEMBL570015
ZINC
ZINC000006717510
PDBe Ligand
066
PDB Entries
3gwt

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAllergic Rhinitis (AR) / Seasonal Allergic Rhinitis1
2CompletedTreatmentAsthma2
2CompletedTreatmentAsthma / Mild Asthma1
2CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)1
2CompletedTreatmentSeasonal Allergic Rhinitis4

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 Solubility0.00243 mg/mLALOGPS
logP3.07ALOGPS
logP4.33Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)13.75Chemaxon
pKa (Strongest Basic)5.44Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area131.69 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity141.45 m3·mol-1Chemaxon
Polarizability53.85 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-0gb9-0000290000-ac61fd9f5775e7f76270
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0101090000-1d8964c4209d6d01a0f2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0100290000-a0ec2bf0f7aa8eedf0fd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01bc-0103930000-d4268cb93ff2398cee63
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-1409630000-de4e6458414309af4ae7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0v00-0009700000-bb90bc29f3de52d30d1b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-244.8855258
predicted
DarkChem Lite v0.1.0
[M-H]-209.9947
predicted
DeepCCS 1.0 (2019)
[M+H]+245.0846258
predicted
DarkChem Lite v0.1.0
[M+H]+212.39029
predicted
DeepCCS 1.0 (2019)
[M+Na]+244.4372258
predicted
DarkChem Lite v0.1.0
[M+Na]+218.30281
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:26 / Updated at June 12, 2020 16:53