GW-468816

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

Identification

Generic Name
GW-468816
DrugBank Accession Number
DB15099
Background

GW-468816 is under investigation in clinical trial NCT00218465 (Effectiveness of GW468816, an NMDA Glycine Site Antagonist, for Prevention of Relapse to Smoking).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 368.82
Monoisotopic: 368.0927701
Chemical Formula
C20H17ClN2O3
Synonyms
Not Available
External IDs
  • GW468816

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
3WGI8FOO62
CAS number
476689-77-7
InChI Key
XDKRVNKVAKCFGW-WXWBBQJKSA-N
InChI
InChI=1S/C20H17ClN2O3/c21-12-6-7-14-16(11-18(20(25)26)22-17(14)10-12)15-8-9-23(19(15)24)13-4-2-1-3-5-13/h1-7,10,18,22H,8-9,11H2,(H,25,26)/b16-15+/t18-/m1/s1
IUPAC Name
(2R)-7-chloro-4-[(3E)-2-oxo-1-phenylpyrrolidin-3-ylidene]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILES
OC(=O)[C@H]1C\C(=C2\CCN(C2=O)C2=CC=CC=C2)C2=CC=C(Cl)C=C2N1

References

General References
Not Available
ChemSpider
8082983
ChEMBL
CHEMBL1206161
ZINC
ZINC000003982522

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedPreventionNicotine Dependence1

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 Solubility0.0438 mg/mLALOGPS
logP3.21ALOGPS
logP2.95Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)3.87Chemaxon
pKa (Strongest Basic)0.75Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area69.64 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity100.46 m3·mol-1Chemaxon
Polarizability38.14 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-014i-0009000000-f1031d7e13e289df2622
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0019000000-110cf43394849e19eab2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0029000000-b305d1ce560f8e77a6ba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-1292000000-46f05aa41aa4c22b5993
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-2009000000-9b6f1fb7326229f358a4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-008c-7369000000-239706e33984bd8068e9
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 14:49 / Updated at June 12, 2020 16:53