NAV

GW810781

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

Identification

Generic Name
GW810781
DrugBank Accession Number
DB16032
Background

GW810781 is under investigation in clinical trial NCT00046332 (A Study Comparing 4 Doses of GW810781 Versus Placebo in Hiv-infected Patients).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 313.288
Monoisotopic: 313.086269421
Chemical Formula
C16H12FN3O3
Synonyms
Not Available
External IDs
  • GSK-S-1360
  • GW-810781
  • GW810781
  • S 1360
  • S-1360
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
W7KQU075CV
CAS number
280571-30-4
InChI Key
HFHDGHOGHWXXDT-ZSOIEALJSA-N
InChI
InChI=1S/C16H12FN3O3/c17-11-3-1-10(2-4-11)7-12-5-6-15(23-12)13(21)8-14(22)16-18-9-19-20-16/h1-6,8-9,22H,7H2,(H,18,19,20)/b14-8-
IUPAC Name
(2Z)-1-{5-[(4-fluorophenyl)methyl]furan-2-yl}-3-hydroxy-3-(1H-1,2,4-triazol-3-yl)prop-2-en-1-one
SMILES
O\C(=C/C(=O)C1=CC=C(CC2=CC=C(F)C=C2)O1)C1=NNC=N1

References

General References
Not Available
ChemSpider
4953540
BindingDB
50476348
ChEMBL
CHEMBL218227
ZINC
ZINC000100406242

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHuman Immunodeficiency Virus (HIV) Infections1

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 Solubility0.135 mg/mLALOGPS
logP2.65ALOGPS
logP2.22Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)4.13Chemaxon
pKa (Strongest Basic)0.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area92.01 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity83.67 m3·mol-1Chemaxon
Polarizability30.13 Å3Chemaxon
Number of Rings3Chemaxon
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/MSsplash10-03di-0009000000-89b53db2a8a674c1c25c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0159000000-bfc99698cb58796500ea
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-1196000000-14ed5b51f09827270d20
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9123000000-10e9d849812e5ab70e93
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-2290000000-67958446987c636a4885
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9430000000-dc6c7fb94abacc3b65f6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:02 / Updated at December 20, 2020 03:35