GSK-2018682

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

Identification

Name
GSK-2018682
Accession Number
DB11987
Type
Small Molecule
Groups
Investigational
Description

GSK2018682 has been investigated for the treatment of Multiple Sclerosis, Relapsing-Remitting.

Structure
Thumb
Synonyms
Not Available
External IDs
GSK2018682
Categories
UNII
NJL503AIJA
CAS number
1034688-30-6
Weight
Average: 440.88
Monoisotopic: 440.1251329
Chemical Formula
C22H21ClN4O4
InChI Key
NFIGDBFIDKDNIG-UHFFFAOYSA-N
InChI
InChI=1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29)
IUPAC Name
4-(4-{5-[5-chloro-6-(propan-2-yloxy)pyridin-3-yl]-1,2,4-oxadiazol-3-yl}-1H-indol-1-yl)butanoic acid
SMILES
CC(C)OC1=C(Cl)C=C(C=N1)C1=NC(=NO1)C1=C2C=CN(CCCC(O)=O)C2=CC=C1

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
24988201
PubChem Substance
347828308
ChemSpider
25069569

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentDisseminated Sclerosis1
1CompletedTreatmentRelapsing Remitting Multiple Sclerosis (RRMS)2

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 Solubility0.0424 mg/mLALOGPS
logP4.15ALOGPS
logP5.07ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)4.62ChemAxon
pKa (Strongest Basic)-0.35ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area103.27 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity137.3 m3·mol-1ChemAxon
Polarizability46.39 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/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 n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
N-alkylindoles
Direct Parent
N-alkylindoles
Alternative Parents
Indoles / Alkyl aryl ethers / Substituted pyrroles / Pyridines and derivatives / Aryl chlorides / Benzenoids / 1,2,4-oxadiazoles / Heteroaromatic compounds / Oxacyclic compounds / Monocarboxylic acids and derivatives
show 7 more
Substituents
N-alkylindole / Indole / Alkyl aryl ether / Aryl chloride / Aryl halide / Benzenoid / Substituted pyrrole / Pyridine / 1,2,4-oxadiazole / Heteroaromatic compound
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:08 / Updated on June 12, 2020 10:53

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