NAV

Lersivirine

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
3D
Similar Structures
Weight
Average: 310.3504
Monoisotopic: 310.14297584
Chemical Formula
C17H18N4O2
Synonyms
  • Lersivirine
External IDs
  • UK-453,061
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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
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
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
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHuman Immunodeficiency Virus Type 1 (HIV-1)2
2TerminatedTreatmentHuman Immunodeficiency Virus Type 1 (HIV-1)2
1CompletedBasic ScienceHealthy Volunteers (HV)1
1CompletedTreatmentHealthy 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
PropertyValueSource
Water Solubility0.15 mg/mLALOGPS
logP2.55ALOGPS
logP2.48Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)15.39Chemaxon
pKa (Strongest Basic)2.19Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area94.86 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity97.83 m3·mol-1Chemaxon
Polarizability33.29 Å3Chemaxon
Number of Rings2Chemaxon
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-0908000000-0fdd2e76a2f2e14770f4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0169000000-fcfe58907de0bb5ce820
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02fy-2593000000-78411c59969b2ba1a4f8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mo-0491000000-b9583f7c2d1daeaba446
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1970000000-5ee89373cc3f13a3ddaf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ikl-1490000000-af8a126106f6ddfe076e
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-193.7583519
predicted
DarkChem Lite v0.1.0
[M-H]-166.05157
predicted
DeepCCS 1.0 (2019)
[M+H]+194.5148519
predicted
DarkChem Lite v0.1.0
[M+H]+168.40958
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.8250519
predicted
DarkChem Lite v0.1.0
[M+Na]+175.90895
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:37 / Updated at February 21, 2021 18:53