Talviraline

Identification

Generic Name
Talviraline
DrugBank Accession Number
DB07885
Background

Talviraline has been used in trials studying the treatment of HIV Infections.

Type
Small Molecule
Groups
Investigational
Structure
Thumb
Weight
Average: 340.461
Monoisotopic: 340.091533896
Chemical Formula
C15H20N2O3S2
Synonyms
  • Isopropyl (2S)-3,4-dihydro-7-methoxy-2-((methylthio)methyl)-3-thioxo-1(2H)-quinoxalinecarboxylate
  • Talviraline
External IDs
  • HBY 097
  • HBY-097

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot 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
Medicalerrors
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Anisoles
Direct Parent
Anisoles
Alternative Parents
Alkyl aryl ethers / Thiolactams / Carbamate esters / Organic carbonic acids and derivatives / Sulfenyl compounds / Dialkylthioethers / Azacyclic compounds / Thiocarbonyl compounds / Organopnictogen compounds / Organonitrogen compounds
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Substituents
Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Azacycle / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Dialkylthioether / Ether / Hydrocarbon derivative
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
XZ4KT6MO4X
CAS number
163451-80-7
InChI Key
GWKIPRVERALPRD-ZDUSSCGKSA-N
InChI
InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1
IUPAC Name
propan-2-yl (2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-sulfanylidene-1,2,3,4-tetrahydroquinoxaline-1-carboxylate
SMILES
[H][C@@]1(CSC)N(C(=O)OC(C)C)C2=C(NC1=S)C=CC(OC)=C2

References

General References
Not Available
PubChem Compound
3000493
PubChem Substance
99444356
ChemSpider
2272086
BindingDB
2737
ChEMBL
CHEMBL430488
ZINC
ZINC000003870431
PDBe Ligand
HBY
PDB Entries
1bqm / 1bqn / 1hqu / 2ic3

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
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0101 mg/mLALOGPS
logP2.26ALOGPS
logP3.14ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)8.16ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.8 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity94.46 m3·mol-1ChemAxon
Polarizability35.61 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9827
Blood Brain Barrier+0.9079
Caco-2 permeable+0.5681
P-glycoprotein substrateSubstrate0.532
P-glycoprotein inhibitor IInhibitor0.9021
P-glycoprotein inhibitor IINon-inhibitor0.7827
Renal organic cation transporterNon-inhibitor0.794
CYP450 2C9 substrateNon-substrate0.8182
CYP450 2D6 substrateNon-substrate0.6925
CYP450 3A4 substrateSubstrate0.668
CYP450 1A2 substrateInhibitor0.6916
CYP450 2C9 inhibitorNon-inhibitor0.6305
CYP450 2D6 inhibitorNon-inhibitor0.8265
CYP450 2C19 inhibitorInhibitor0.5709
CYP450 3A4 inhibitorNon-inhibitor0.662
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5189
Ames testNon AMES toxic0.5882
CarcinogenicityNon-carcinogens0.8779
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7528 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9392
hERG inhibition (predictor II)Inhibitor0.5116
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
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Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P03366
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
163287.51 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created on September 15, 2010 21:26 / Updated on February 21, 2021 18:52