GSK-2018682
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- GSK-2018682
- DrugBank Accession Number
- DB11987
- Background
GSK2018682 has been investigated for the treatment of Multiple Sclerosis, Relapsing-Remitting.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 440.88
Monoisotopic: 440.1251329 - Chemical Formula
- C22H21ClN4O4
- Synonyms
- Not Available
- External IDs
- GSK2018682
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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-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
- 1,2,4-oxadiazole / Alkyl aryl ether / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenoid / Carbonyl group / Carboxylic acid show 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- NJL503AIJA
- CAS number
- 1034688-30-6
- 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
References
- General References
- Not Available
- External Links
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Multiple Sclerosis 1 1 Completed Treatment Relapsing 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
Property Value Source Water Solubility 0.0424 mg/mL ALOGPS logP 4.15 ALOGPS logP 5.07 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 4.62 Chemaxon pKa (Strongest Basic) -0.35 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 103.27 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 137.3 m3·mol-1 Chemaxon Polarizability 46.39 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00dl-5002900000-def4a14c482a6b12bcd0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00ec-4009400000-3e84407892d925a80d63 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4j-0009000000-1b3ad724b7be7fbcd926 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f9f-4009000000-42e672a4aa5fd1189052 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ktk-0009000000-87313cf29031e6c8c330 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0frl-4129100000-893a86b03e853072db89 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 199.22597 predictedDeepCCS 1.0 (2019) [M+H]+ 201.62152 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.53406 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:08 / Updated at June 12, 2020 16:53