Page last updated: 2024-12-09

2-(3-methylphenyl)sulfonyl-2-[3-(1-pyrrolidinyl)-2-quinoxalinyl]acetonitrile

Description Research Excerpts Clinical Trials Roles Classes Pathways Study Profile Bioassays Related Drugs Related Conditions Protein Interactions Research Growth Market Indicators

2-(3-methylphenyl)sulfonyl-2-[3-(1-pyrrolidinyl)-2-quinoxalinyl]acetonitrile is a complex organic molecule with a specific structure that combines several functional groups. Here's a breakdown:

**Structure:**

* **2-(3-methylphenyl)sulfonyl:** This part indicates a sulfonyl group (-SO2-) attached to a phenyl ring with a methyl group (-CH3) at the 3rd position.
* **2-[3-(1-pyrrolidinyl)-2-quinoxalinyl]:** This part describes a quinoxaline ring system with:
* A pyrrolidine ring (a 5-membered ring with a nitrogen) attached at the 3rd position.
* The entire group is attached at the 2nd position of the acetonitrile molecule.
* **Acetonitrile:** This refers to the basic structure of CH3CN.

**Overall:** The molecule consists of a quinoxaline core with a pyrrolidine substituent, linked to a sulfonyl-substituted phenyl ring through an acetonitrile bridge.

**Why is it Important for Research?**

Unfortunately, without further context, it's impossible to say definitively why this specific molecule is important for research. However, based on its structure, it could be relevant in several areas:

* **Pharmaceutical Research:** The presence of a quinoxaline core, pyrrolidine ring, and sulfonyl group suggests potential biological activity. These functionalities are often found in drugs targeting various biological pathways, such as:
* **Antibacterial agents:** Quinoxalines have been explored as antibacterial agents.
* **Anti-inflammatory agents:** The sulfonyl group can be associated with anti-inflammatory activity.
* **Central nervous system agents:** Pyrrolidine derivatives are known to interact with the central nervous system.

* **Materials Science:** The molecule's structure could also be relevant for materials science research. For example, its rigid structure and potential for intermolecular interactions could make it suitable for:
* **Organic electronics:** The molecule might exhibit interesting electronic properties.
* **Polymer synthesis:** Its functional groups could allow for incorporation into polymers with specific properties.

* **Synthetic Chemistry:** The synthesis of this molecule itself could be an interesting research topic, requiring specific synthetic strategies and reaction conditions.

**To determine its specific importance, you need more information:**

* **What is the research focus?** (e.g., drug discovery, materials science, synthetic methodology)
* **What is the molecule being tested for?** (e.g., biological activity, physical properties, reactivity)
* **What are the results or observations associated with it?**

By understanding the context of the research, you can better understand the importance of this molecule.

Cross-References

ID SourceID
PubMed CID664808
CHEMBL ID1535312
CHEBI ID108019

Synonyms (23)

Synonym
REGID863557
MLS000041906 ,
smr000045772
CHEBI:108019
2-(3-methylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetonitrile
MLS002583816
HMS1659P22
HMS2184H21
STL226051
[(3-methylphenyl)sulfonyl][3-(pyrrolidin-1-yl)quinoxalin-2-yl]acetonitrile
F3225-4858
2-(3-(pyrrolidin-1-yl)quinoxalin-2-yl)-2-(m-tolylsulfonyl)acetonitrile
848767-72-6
2-(m-tolylsulfonyl)-2-(3-pyrrolidinoquinoxalin-2-yl)acetonitrile
cid_664808
2-(3-methylphenyl)sulfonyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)ethanenitrile
bdbm70332
2-(3-methylphenyl)sulfonyl-2-[3-(1-pyrrolidinyl)-2-quinoxalinyl]acetonitrile
CHEMBL1535312
AKOS024480956
Q27186446
VU0604861-1
2-(3-methylbenzenesulfonyl)-2-[3-(pyrrolidin-1-yl)quinoxalin-2-yl]acetonitrile
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Drug Classes (1)

ClassDescription
quinoxaline derivativeAny naphthyridine derivative that is a derivative of quinoxaline (1,4-naphthyridine).
[compound class information is derived from Chemical Entities of Biological Interest (ChEBI), Hastings J, Owen G, Dekker A, Ennis M, Kale N, Muthukrishnan V, Turner S, Swainston N, Mendes P, Steinbeck C. (2016). ChEBI in 2016: Improved services and an expanding collection of metabolites. Nucleic Acids Res]

Protein Targets (33)

Potency Measurements

ProteinTaxonomyMeasurementAverage (µ)Min (ref.)Avg (ref.)Max (ref.)Bioassay(s)
Chain A, MAJOR APURINIC/APYRIMIDINIC ENDONUCLEASEHomo sapiens (human)Potency0.79430.003245.467312,589.2998AID2517
Chain A, HADH2 proteinHomo sapiens (human)Potency25.78770.025120.237639.8107AID886; AID893
Chain B, HADH2 proteinHomo sapiens (human)Potency25.78770.025120.237639.8107AID886; AID893
Chain A, JmjC domain-containing histone demethylation protein 3AHomo sapiens (human)Potency89.12510.631035.7641100.0000AID504339
Chain A, 2-oxoglutarate OxygenaseHomo sapiens (human)Potency28.18380.177814.390939.8107AID2147
Chain A, Ferritin light chainEquus caballus (horse)Potency31.62285.623417.292931.6228AID485281
acid sphingomyelinaseHomo sapiens (human)Potency25.118914.125424.061339.8107AID504937
thioredoxin reductaseRattus norvegicus (Norway rat)Potency79.43280.100020.879379.4328AID588456
ClpPBacillus subtilisPotency28.18381.995322.673039.8107AID651965
15-lipoxygenase, partialHomo sapiens (human)Potency15.84890.012610.691788.5700AID887
TDP1 proteinHomo sapiens (human)Potency2.31090.000811.382244.6684AID686978
Microtubule-associated protein tauHomo sapiens (human)Potency28.18380.180013.557439.8107AID1460
thioredoxin glutathione reductaseSchistosoma mansoniPotency89.12510.100022.9075100.0000AID485364
aldehyde dehydrogenase 1 family, member A1Homo sapiens (human)Potency35.48130.011212.4002100.0000AID1030
nonstructural protein 1Influenza A virus (A/WSN/1933(H1N1))Potency22.38720.28189.721235.4813AID2326
bromodomain adjacent to zinc finger domain 2BHomo sapiens (human)Potency50.11870.707936.904389.1251AID504333
alpha-galactosidaseHomo sapiens (human)Potency28.18384.466818.391635.4813AID2107
euchromatic histone-lysine N-methyltransferase 2Homo sapiens (human)Potency1.41250.035520.977089.1251AID504332
nuclear factor erythroid 2-related factor 2 isoform 2Homo sapiens (human)Potency18.35640.00419.984825.9290AID504444
importin subunit beta-1 isoform 1Homo sapiens (human)Potency6.04575.804836.130665.1308AID540253; AID540263
serine/threonine-protein kinase PLK1Homo sapiens (human)Potency29.93490.168316.404067.0158AID720504
snurportin-1Homo sapiens (human)Potency6.04575.804836.130665.1308AID540253; AID540263
peptidyl-prolyl cis-trans isomerase NIMA-interacting 1Homo sapiens (human)Potency75.68630.425612.059128.1838AID504891
GTP-binding nuclear protein Ran isoform 1Homo sapiens (human)Potency5.01195.804816.996225.9290AID540253
DNA polymerase eta isoform 1Homo sapiens (human)Potency25.11890.100028.9256213.3130AID588591
gemininHomo sapiens (human)Potency20.59620.004611.374133.4983AID624296
survival motor neuron protein isoform dHomo sapiens (human)Potency1.58490.125912.234435.4813AID1458
caspase-1 isoform alpha precursorHomo sapiens (human)Potency15.84890.000311.448431.6228AID900
lethal factor (plasmid)Bacillus anthracis str. A2012Potency12.58930.020010.786931.6228AID912
DNA dC->dU-editing enzyme APOBEC-3F isoform aHomo sapiens (human)Potency8.91250.025911.239831.6228AID602313
Caspase-7Homo sapiens (human)Potency15.84893.981118.585631.6228AID889
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Activation Measurements

ProteinTaxonomyMeasurementAverageMin (ref.)Avg (ref.)Max (ref.)Bioassay(s)
recombinase AMycobacterium tuberculosis H37RvEC50 (µMol)380.00000.018023.2882287.6000AID434968; AID435010
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Other Measurements

ProteinTaxonomyMeasurementAverageMin (ref.)Avg (ref.)Max (ref.)Bioassay(s)
replicative DNA helicaseMycobacterium tuberculosis H37RvAC50380.00000.057030.7482325.3000AID449750
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Biological Processes (17)

Processvia Protein(s)Taxonomy
proteolysisCaspase-7Homo sapiens (human)
apoptotic processCaspase-7Homo sapiens (human)
heart developmentCaspase-7Homo sapiens (human)
response to UVCaspase-7Homo sapiens (human)
protein processingCaspase-7Homo sapiens (human)
protein catabolic processCaspase-7Homo sapiens (human)
defense response to bacteriumCaspase-7Homo sapiens (human)
fibroblast apoptotic processCaspase-7Homo sapiens (human)
striated muscle cell differentiationCaspase-7Homo sapiens (human)
neuron apoptotic processCaspase-7Homo sapiens (human)
protein maturationCaspase-7Homo sapiens (human)
lymphocyte apoptotic processCaspase-7Homo sapiens (human)
cellular response to lipopolysaccharideCaspase-7Homo sapiens (human)
cellular response to staurosporineCaspase-7Homo sapiens (human)
execution phase of apoptosisCaspase-7Homo sapiens (human)
positive regulation of plasma membrane repairCaspase-7Homo sapiens (human)
positive regulation of neuron apoptotic processCaspase-7Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Molecular Functions (8)

Processvia Protein(s)Taxonomy
RNA bindingCaspase-7Homo sapiens (human)
aspartic-type endopeptidase activityCaspase-7Homo sapiens (human)
cysteine-type endopeptidase activityCaspase-7Homo sapiens (human)
protein bindingCaspase-7Homo sapiens (human)
peptidase activityCaspase-7Homo sapiens (human)
cysteine-type peptidase activityCaspase-7Homo sapiens (human)
cysteine-type endopeptidase activity involved in apoptotic processCaspase-7Homo sapiens (human)
cysteine-type endopeptidase activity involved in execution phase of apoptosisCaspase-7Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Ceullar Components (5)

Processvia Protein(s)Taxonomy
extracellular spaceCaspase-7Homo sapiens (human)
nucleusCaspase-7Homo sapiens (human)
cytoplasmCaspase-7Homo sapiens (human)
cytosolCaspase-7Homo sapiens (human)
nucleusCaspase-7Homo sapiens (human)
nucleoplasmCaspase-7Homo sapiens (human)
cytosolCaspase-7Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Bioassays (15)

Assay IDTitleYearJournalArticle
AID588497High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set2010Current protocols in cytometry, Oct, Volume: Chapter 13Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588497High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set2006Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5
Microsphere-based protease assays and screening application for lethal factor and factor Xa.
AID588497High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set2010Assay and drug development technologies, Feb, Volume: 8, Issue:1
High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID1745845Primary qHTS for Inhibitors of ATXN expression
AID504812Inverse Agonists of the Thyroid Stimulating Hormone Receptor: HTS campaign2010Endocrinology, Jul, Volume: 151, Issue:7
A small molecule inverse agonist for the human thyroid-stimulating hormone receptor.
AID651635Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression
AID588501High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set2010Current protocols in cytometry, Oct, Volume: Chapter 13Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588501High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set2006Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5
Microsphere-based protease assays and screening application for lethal factor and factor Xa.
AID588501High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set2010Assay and drug development technologies, Feb, Volume: 8, Issue:1
High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID588499High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set2010Current protocols in cytometry, Oct, Volume: Chapter 13Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening.
AID588499High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set2006Cytometry. Part A : the journal of the International Society for Analytical Cytology, May, Volume: 69, Issue:5
Microsphere-based protease assays and screening application for lethal factor and factor Xa.
AID588499High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set2010Assay and drug development technologies, Feb, Volume: 8, Issue:1
High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors.
AID504810Antagonists of the Thyroid Stimulating Hormone Receptor: HTS campaign2010Endocrinology, Jul, Volume: 151, Issue:7
A small molecule inverse agonist for the human thyroid-stimulating hormone receptor.
AID540299A screen for compounds that inhibit the MenB enzyme of Mycobacterium tuberculosis2010Bioorganic & medicinal chemistry letters, Nov-01, Volume: 20, Issue:21
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.
AID652178Confirmed Agonists of Novel Allosteric Modulators of the M1 Muscarinic Receptor2013Molecules (Basel, Switzerland), Jan-08, Volume: 18, Issue:1
Benchmarking ligand-based virtual High-Throughput Screening with the PubChem database.
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Research

Studies (7)

TimeframeStudies, This Drug (%)All Drugs %
pre-19900 (0.00)18.7374
1990's0 (0.00)18.2507
2000's1 (14.29)29.6817
2010's5 (71.43)24.3611
2020's1 (14.29)2.80
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Market Indicators

Research Demand Index: 12.20

According to the monthly volume, diversity, and competition of internet searches for this compound, as well the volume and growth of publications, there is estimated to be weak demand-to-supply ratio for research on this compound.

MetricThis Compound (vs All)
Research Demand Index12.20 (24.57)
Research Supply Index2.08 (2.92)
Research Growth Index4.28 (4.65)
Search Engine Demand Index0.00 (26.88)
Search Engine Supply Index0.00 (0.95)

This Compound (12.20)

All Compounds (24.57)

Study Types

Publication TypeThis drug (%)All Drugs (%)
Trials0 (0.00%)5.53%
Reviews0 (0.00%)6.00%
Case Studies0 (0.00%)4.05%
Observational0 (0.00%)0.25%
Other7 (100.00%)84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]