Talviraline
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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
- 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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 show 3 more
- 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
- External Links
- 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
Phase Status Purpose Conditions Count 2 Completed Treatment Human Immunodeficiency Virus (HIV) Infections 1
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
Property Value Source Water Solubility 0.0101 mg/mL ALOGPS logP 2.26 ALOGPS logP 3.14 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 8.31 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 50.8 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 94.46 m3·mol-1 Chemaxon Polarizability 35.61 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9827 Blood Brain Barrier + 0.9079 Caco-2 permeable + 0.5681 P-glycoprotein substrate Substrate 0.532 P-glycoprotein inhibitor I Inhibitor 0.9021 P-glycoprotein inhibitor II Non-inhibitor 0.7827 Renal organic cation transporter Non-inhibitor 0.794 CYP450 2C9 substrate Non-substrate 0.8182 CYP450 2D6 substrate Non-substrate 0.6925 CYP450 3A4 substrate Substrate 0.668 CYP450 1A2 substrate Inhibitor 0.6916 CYP450 2C9 inhibitor Non-inhibitor 0.6305 CYP450 2D6 inhibitor Non-inhibitor 0.8265 CYP450 2C19 inhibitor Inhibitor 0.5709 CYP450 3A4 inhibitor Non-inhibitor 0.662 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5189 Ames test Non AMES toxic 0.5882 Carcinogenicity Non-carcinogens 0.8779 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.7528 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9392 hERG inhibition (predictor II) Inhibitor 0.5116
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9141000000-1399de309b0b7a105582 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0039000000-b13635329f6c4fb06485 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-1069000000-cdbcebbc5a94b2583050 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ab9-0090000000-54c3d3827d10c43901f0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a59-1090000000-a81a15240aa24c74c8bf Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ab9-0290000000-ab9a4c8aaa6157703f30 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052r-1090000000-09022677ee932ff8ced8 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.969147 predictedDarkChem Lite v0.1.0 [M-H]- 171.08049 predictedDeepCCS 1.0 (2019) [M+H]+ 186.990747 predictedDarkChem Lite v0.1.0 [M+H]+ 173.43849 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.901347 predictedDarkChem Lite v0.1.0 [M+Na]+ 180.15028 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- 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
- 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 at September 15, 2010 21:26 / Updated at February 21, 2021 18:52