GSK-3117391
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- GSK-3117391
- DrugBank Accession Number
- DB15440
- Background
GSK-3117391 is under investigation in clinical trial NCT02965599 (Efficacy, Safety, Tolerability, Pharmacokinetics and Pharmacodynamics of GSK3117391 in Subjects With Rheumatoid Arthritis).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 403.523
Monoisotopic: 403.247106555 - Chemical Formula
- C22H33N3O4
- Synonyms
- GSK3117391
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
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- CKA3P0O1VI
- CAS number
- 1018673-42-1
- InChI Key
- AFDPFLDWOXXHQM-NRFANRHFSA-N
- InChI
- InChI=1S/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/t21-/m0/s1
- IUPAC Name
- cyclopentyl (2S)-2-cyclohexyl-2-[({6-[2-(hydroxycarbamoyl)ethyl]pyridin-3-yl}methyl)amino]acetate
- SMILES
- ONC(=O)CCC1=NC=C(CN[C@@H](C2CCCCC2)C(=O)OC2CCCC2)C=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 45743499
- ZINC
- ZINC000198485396
Clinical Trials
- Clinical Trials
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Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data2 Terminated Treatment Rheumatoid Arthritis 1 somestatus stop reason just information to hide
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 0.0234 mg/mL ALOGPS logP 3.07 ALOGPS logP 2.76 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 8.9 Chemaxon pKa (Strongest Basic) 5.71 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 100.55 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 108.98 m3·mol-1 Chemaxon Polarizability 45.52 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes 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 splash10-0zmr-0019200000-09d0756f7124cbb9e465 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0gb9-0009200000-3fe8db6f70cc8c3878fb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ktf-0079100000-109f685434c6d2250e1f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-1139000000-c4145c4431e4120aeb80 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-2789500000-8ac8c15d6b1d819a6533 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ue9-7916200000-b075d1c0eeb3d9be6deb Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at May 20, 2019 15:31 / Updated at June 12, 2020 16:53