Lersivirine
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Lersivirine
- DrugBank Accession Number
- DB11649
- Background
Lersivirine has been used in trials studying the treatment of HIV-1.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 310.3504
Monoisotopic: 310.14297584 - Chemical Formula
- C17H18N4O2
- Synonyms
- Lersivirine
- External IDs
- UK-453,061
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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
- 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 diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Ethers
- Direct Parent
- Diarylethers
- Alternative Parents
- Phenoxy compounds / Phenol ethers / Benzonitriles / Pyrazoles / Heteroaromatic compounds / Nitriles / Azacyclic compounds / Alkanolamines / Primary alcohols / Hydrocarbon derivatives
- Substituents
- Alcohol / Alkanolamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzenoid / Benzonitrile / Carbonitrile / Cyanide / Diaryl ether
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- R3ZGC15A9A
- CAS number
- 473921-12-9
- InChI Key
- MCPUZZJBAHRIPO-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3
- IUPAC Name
- 5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile
- SMILES
- CCC1=NN(CCO)C(CC)=C1OC1=CC(=CC(=C1)C#N)C#N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16739244
- PubChem Substance
- 347828020
- ChemSpider
- 10705150
- ChEMBL
- CHEMBL571987
- ZINC
- ZINC000001912267
- PDBe Ligand
- ZZE
- Wikipedia
- Discovery_and_development_of_non-nucleoside_reverse-transcriptase_inhibitors
- PDB Entries
- 2wom / 2won
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Human Immunodeficiency Virus Type 1 (HIV-1) 2 2 Terminated Treatment Human Immunodeficiency Virus Type 1 (HIV-1) 2 1 Completed Basic Science Healthy Volunteers (HV) 1 1 Completed Treatment Healthy Volunteers (HV) 7
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
Property Value Source Water Solubility 0.15 mg/mL ALOGPS logP 2.55 ALOGPS logP 2.48 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 15.39 Chemaxon pKa (Strongest Basic) 2.19 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 94.86 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 97.83 m3·mol-1 Chemaxon Polarizability 33.29 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0908000000-0fdd2e76a2f2e14770f4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0169000000-fcfe58907de0bb5ce820 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-02fy-2593000000-78411c59969b2ba1a4f8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00mo-0491000000-b9583f7c2d1daeaba446 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-1970000000-5ee89373cc3f13a3ddaf Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ikl-1490000000-af8a126106f6ddfe076e 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]- 193.7583519 predictedDarkChem Lite v0.1.0 [M-H]- 166.05157 predictedDeepCCS 1.0 (2019) [M+H]+ 194.5148519 predictedDarkChem Lite v0.1.0 [M+H]+ 168.40958 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.8250519 predictedDarkChem Lite v0.1.0 [M+Na]+ 175.90895 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:37 / Updated at February 21, 2021 18:53