NAV

GSK-3117391

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

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
3D
Similar Structures
Weight
Average: 403.523
Monoisotopic: 403.247106555
Chemical Formula
C22H33N3O4
Synonyms
  • GSK3117391
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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
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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
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
ChemSpider
45743499
ZINC
ZINC000198485396

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentRheumatoid Arthritis1

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 Solubility0.0234 mg/mLALOGPS
logP3.07ALOGPS
logP2.76Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)8.9Chemaxon
pKa (Strongest Basic)5.71Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area100.55 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity108.98 m3·mol-1Chemaxon
Polarizability45.52 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-0zmr-0019200000-09d0756f7124cbb9e465
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-0009200000-3fe8db6f70cc8c3878fb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ktf-0079100000-109f685434c6d2250e1f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1139000000-c4145c4431e4120aeb80
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2789500000-8ac8c15d6b1d819a6533
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-7916200000-b075d1c0eeb3d9be6deb
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:31 / Updated at June 12, 2020 16:53