ContaminantDB: Lersivirine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (26)XML

Record Information

Version

1.0

Creation Date

2026-04-05 11:26:00 UTC

Update Date

2026-08-19 20:02:02 UTC

Accession Number

CHEM100012

Identification

Common Name

Lersivirine

Class

Small Molecule

Description

Lersivirine is an organic compound with the chemical formula C17H18N4O2 and an average molecular weight of 310.36 g/mol. Lersivirine belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. In terms of biological activity, it is recorded as an inhibitor of the Gag-Pol polyprotein (gag-pol).

Contaminant Sources

Not Available

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-((3,5-Diethyl-1-(2-hydroxyethyl)(3,5-14c2)-1H-pyrazol-4-yl)oxy)benzene-1,3-dicarbonitrile	MeSH

Chemical Formula

C₁₇H₁₈N₄O₂

Average Molecular Mass

310.357 g/mol

Monoisotopic Mass

310.143 g/mol

CAS Registry Number

473921-12-9

IUPAC Name

5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}benzene-1,3-dicarbonitrile

Traditional Name

Not Available

SMILES

CCC1=NN(CCO)C(CC)=C1OC1=CC(=CC(=C1)C#N)C#N

InChI Identifier

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

InChI Key

MCPUZZJBAHRIPO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Substituents

Diaryl ether
Benzonitrile
Phenol ether
Phenoxy compound
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
Pyrazole
Alkanolamine
Nitrile
Carbonitrile
Azacycle
Organoheterocyclic compound
Primary alcohol
Organonitrogen compound
Organic nitrogen compound
Alcohol
Cyanide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-4390000000-14e417c3a16f74c9fe7b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-0079000000-8b3d023d306c017fecec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-2391000000-f6fe491f7dee3402a442	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kml-4910000000-8d1ecf6e6bcdb31f2b0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0aor-0095000000-3640e0c6022844019625	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-057l-0091000000-c60f808222f7b825bafa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-8910000000-51573c4f25a78b7b1804	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0019000000-0681c6df68c5650d3295	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dj-0595000000-5eb34f6ee855860eab55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-1940000000-855f0dc8371f7279634b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-0469000000-2ed7c4bc81d65976a182	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0980000000-fb25a40ce09496ec74bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-0980000000-f023be2137051ce1e986	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB11649

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Discovery and development of non-nucleoside reverse-transcriptase inhibitors

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

16739244

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Lersivirine (CHEM100012)

Structure for CHEM100012: Lersivirine