NAV

GS-9191

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

Identification

Generic Name
GS-9191
DrugBank Accession Number
DB15084
Background

GS-9191 is under investigation in clinical trial NCT00499967 (Safety and Effectiveness Study of an Experimental Topical Ointment (GS-9191) for the Treatment of Genital Warts).

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 734.839
Monoisotopic: 734.366918392
Chemical Formula
C37H51N8O6P
Synonyms
Not Available
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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
5I2GJW5Z2Q
CAS number
859209-84-0
InChI Key
YTMOQFAFGKLYIW-CONSDPRKSA-N
InChI
InChI=1S/C37H51N8O6P/c1-25(2)21-50-35(46)30(19-27-11-7-5-8-12-27)43-52(48,44-31(36(47)51-22-26(3)4)20-28-13-9-6-10-14-28)24-49-18-17-45-23-39-32-33(40-29-15-16-29)41-37(38)42-34(32)45/h5-14,23,25-26,29-31H,15-22,24H2,1-4H3,(H2,43,44,48)(H3,38,40,41,42)/t30-,31-/m0/s1
IUPAC Name
2-methylpropyl (2S)-2-{[({2-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]ethoxy}methyl)({[(2S)-1-(2-methylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino})phosphoryl]amino}-3-phenylpropanoate
SMILES
CC(C)COC(=O)[C@H](CC1=CC=CC=C1)NP(=O)(COCCN1C=NC2=C1N=C(N)N=C2NC1CC1)N[C@@H](CC1=CC=CC=C1)C(=O)OCC(C)C

References

General References
Not Available
ChemSpider
26389902
ChEMBL
CHEMBL1652465
ZINC
ZINC000068150797

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentWarts, Genital1

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 Solubility0.00527 mg/mLALOGPS
logP3.52ALOGPS
logP4.95Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)12.48Chemaxon
pKa (Strongest Basic)5.43Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area184.61 Å2Chemaxon
Rotatable Bond Count23Chemaxon
Refractivity200.75 m3·mol-1Chemaxon
Polarizability78.4 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-000i-0000000900-285fbc6f1860739dc119
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0000030900-a5b01e8a3025708f9005
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-0680194300-c998b23a5d53b81bc0a7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-0120927600-57069615ea25d6ea9bd5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00e9-0010971000-cfeee1693332abea8439
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0940133000-23825d771239f2110af3
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:48 / Updated at June 12, 2020 16:53