Page last updated: 2024-12-09

2-(1,3-benzoxazol-2-ylthio)-1-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)ethanone

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

The compound you described, **2-(1,3-benzoxazol-2-ylthio)-1-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)ethanone**, is a complex organic molecule with a rather specific structure. It is a potential **lead compound** for drug development, and its importance lies in its potential **biological activities**. However, without further information about its specific properties and research context, it's difficult to give a precise answer about its significance.

Here's a breakdown of the molecule and why it might be interesting for research:

**Structure and Properties:**

* **Benzoxazole**: The core structure of the molecule includes a benzoxazole ring, which is known for its various biological activities.
* **Thioether linkage**: The benzoxazole ring is linked to the rest of the molecule via a sulfur atom, potentially impacting its reactivity and interaction with biological targets.
* **Pyrrole ring**: The presence of a pyrrole ring, particularly with the specified substituents, might be important for binding to specific protein receptors or enzymes.
* **Prop-2-enyl group**: The presence of a double bond in the prop-2-enyl group introduces potential for interactions with biological molecules through various mechanisms.

**Potential Research Significance:**

* **Antibacterial or antiviral activity**: The combination of the benzoxazole and pyrrole rings, with the specific substituents, could potentially lead to compounds with antibacterial or antiviral properties.
* **Anti-inflammatory activity**: Benzoxazoles and other heterocyclic compounds often exhibit anti-inflammatory effects, which could be relevant for treating inflammatory diseases.
* **Anti-cancer activity**: The molecular structure could potentially interact with cancer cells and inhibit their growth.
* **Neurological activity**: Pyrrole derivatives are known to influence neuronal activity. The specific structure of this compound might interact with specific neurotransmitter receptors or pathways.

**Key Considerations:**

* **Specific research context**: Without the context of the research, it's impossible to know the exact purpose of studying this compound. It could be a potential drug candidate, a probe to study a biological process, or a building block for further chemical modifications.
* **Experimental data**: The importance of this compound ultimately depends on its biological activity, which is determined through experimental testing. The compound may show promising activity in lab settings, but further research is necessary to evaluate its safety and effectiveness in humans.

**To understand the true significance of this compound, you need more information about the specific research it is involved in.**

Cross-References

ID SourceID
PubMed CID2620914
CHEMBL ID1335678
CHEBI ID109794

Synonyms (20)

Synonym
MLS000060525 ,
smr000068766
CHEBI:109794
MLS002632841
AKOS002505340
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
HMS2379F07
AB00423173-06
AB00423173-11
CHEMBL1335678
bdbm37010
1-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-(1,3-benzoxazol-2-ylthio)ethanone
cid_2620914
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)ethanone
2-(1,3-benzoxazol-2-ylthio)-1-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)ethanone
Q27189082
SR-01000075119-1
sr-01000075119
NCGC00042097-03
Z19651393
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Drug Classes (1)

ClassDescription
benzoxazoleCompounds based on a fused 1,2- or 1,3-oxazole and benzene bicyclic ring skeleton.
[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 (23)

Potency Measurements

ProteinTaxonomyMeasurementAverage (µ)Min (ref.)Avg (ref.)Max (ref.)Bioassay(s)
Chain A, Beta-lactamaseEscherichia coli K-12Potency31.62280.044717.8581100.0000AID485294
LuciferasePhotinus pyralis (common eastern firefly)Potency8.87500.007215.758889.3584AID411; AID588342
ATAD5 protein, partialHomo sapiens (human)Potency2.11450.004110.890331.5287AID504466; AID504467
TDP1 proteinHomo sapiens (human)Potency22.72650.000811.382244.6684AID686978; AID686979
Microtubule-associated protein tauHomo sapiens (human)Potency17.78280.180013.557439.8107AID1460
thyroid stimulating hormone receptorHomo sapiens (human)Potency25.11890.001318.074339.8107AID926; AID938
glucocerebrosidaseHomo sapiens (human)Potency22.38720.01268.156944.6684AID2101
bromodomain adjacent to zinc finger domain 2BHomo sapiens (human)Potency56.23410.707936.904389.1251AID504333
P53Homo sapiens (human)Potency0.73080.07319.685831.6228AID624305
NPC intracellular cholesterol transporter 1 precursorHomo sapiens (human)Potency0.63100.01262.451825.0177AID485313
nuclear factor erythroid 2-related factor 2 isoform 2Homo sapiens (human)Potency14.58100.00419.984825.9290AID504444
parathyroid hormone/parathyroid hormone-related peptide receptor precursorHomo sapiens (human)Potency5.62343.548119.542744.6684AID743266
huntingtin isoform 2Homo sapiens (human)Potency11.22020.000618.41981,122.0200AID1688
ras-related protein Rab-9AHomo sapiens (human)Potency0.44670.00022.621531.4954AID485297
nuclear receptor ROR-gamma isoform 1Mus musculus (house mouse)Potency31.62280.00798.23321,122.0200AID2546
gemininHomo sapiens (human)Potency26.10110.004611.374133.4983AID624296; AID624297
survival motor neuron protein isoform dHomo sapiens (human)Potency2.81840.125912.234435.4813AID1458
lamin isoform A-delta10Homo sapiens (human)Potency14.12540.891312.067628.1838AID1487
Guanine nucleotide-binding protein GHomo sapiens (human)Potency35.48131.995325.532750.1187AID624288
Inositol monophosphatase 1Rattus norvegicus (Norway rat)Potency14.12541.000010.475628.1838AID1457
TAR DNA-binding protein 43Homo sapiens (human)Potency22.38721.778316.208135.4813AID652104
[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)
signal transducer and activator of transcription 1-alpha/beta isoform alphaHomo sapiens (human)EC50 (µMol)0.22900.41801.36182.9980AID1397
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Biological Processes (23)

Processvia Protein(s)Taxonomy
negative regulation of inflammatory response to antigenic stimulusGuanine nucleotide-binding protein GHomo sapiens (human)
renal water homeostasisGuanine nucleotide-binding protein GHomo sapiens (human)
G protein-coupled receptor signaling pathwayGuanine nucleotide-binding protein GHomo sapiens (human)
regulation of insulin secretionGuanine nucleotide-binding protein GHomo sapiens (human)
cellular response to glucagon stimulusGuanine nucleotide-binding protein GHomo sapiens (human)
negative regulation of protein phosphorylationTAR DNA-binding protein 43Homo sapiens (human)
mRNA processingTAR DNA-binding protein 43Homo sapiens (human)
RNA splicingTAR DNA-binding protein 43Homo sapiens (human)
negative regulation of gene expressionTAR DNA-binding protein 43Homo sapiens (human)
regulation of protein stabilityTAR DNA-binding protein 43Homo sapiens (human)
positive regulation of insulin secretionTAR DNA-binding protein 43Homo sapiens (human)
response to endoplasmic reticulum stressTAR DNA-binding protein 43Homo sapiens (human)
positive regulation of protein import into nucleusTAR DNA-binding protein 43Homo sapiens (human)
regulation of circadian rhythmTAR DNA-binding protein 43Homo sapiens (human)
regulation of apoptotic processTAR DNA-binding protein 43Homo sapiens (human)
negative regulation by host of viral transcriptionTAR DNA-binding protein 43Homo sapiens (human)
rhythmic processTAR DNA-binding protein 43Homo sapiens (human)
regulation of cell cycleTAR DNA-binding protein 43Homo sapiens (human)
3'-UTR-mediated mRNA destabilizationTAR DNA-binding protein 43Homo sapiens (human)
3'-UTR-mediated mRNA stabilizationTAR DNA-binding protein 43Homo sapiens (human)
nuclear inner membrane organizationTAR DNA-binding protein 43Homo sapiens (human)
amyloid fibril formationTAR DNA-binding protein 43Homo sapiens (human)
regulation of gene expressionTAR DNA-binding protein 43Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Molecular Functions (12)

Processvia Protein(s)Taxonomy
G protein activityGuanine nucleotide-binding protein GHomo sapiens (human)
adenylate cyclase activator activityGuanine nucleotide-binding protein GHomo sapiens (human)
RNA polymerase II cis-regulatory region sequence-specific DNA bindingTAR DNA-binding protein 43Homo sapiens (human)
DNA bindingTAR DNA-binding protein 43Homo sapiens (human)
double-stranded DNA bindingTAR DNA-binding protein 43Homo sapiens (human)
RNA bindingTAR DNA-binding protein 43Homo sapiens (human)
mRNA 3'-UTR bindingTAR DNA-binding protein 43Homo sapiens (human)
protein bindingTAR DNA-binding protein 43Homo sapiens (human)
lipid bindingTAR DNA-binding protein 43Homo sapiens (human)
identical protein bindingTAR DNA-binding protein 43Homo sapiens (human)
pre-mRNA intronic bindingTAR DNA-binding protein 43Homo sapiens (human)
molecular condensate scaffold activityTAR DNA-binding protein 43Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Ceullar Components (10)

Processvia Protein(s)Taxonomy
plasma membraneGuanine nucleotide-binding protein GHomo sapiens (human)
intracellular non-membrane-bounded organelleTAR DNA-binding protein 43Homo sapiens (human)
nucleusTAR DNA-binding protein 43Homo sapiens (human)
nucleoplasmTAR DNA-binding protein 43Homo sapiens (human)
perichromatin fibrilsTAR DNA-binding protein 43Homo sapiens (human)
mitochondrionTAR DNA-binding protein 43Homo sapiens (human)
cytoplasmic stress granuleTAR DNA-binding protein 43Homo sapiens (human)
nuclear speckTAR DNA-binding protein 43Homo sapiens (human)
interchromatin granuleTAR DNA-binding protein 43Homo sapiens (human)
nucleoplasmTAR DNA-binding protein 43Homo sapiens (human)
chromatinTAR DNA-binding protein 43Homo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Bioassays (15)

Assay IDTitleYearJournalArticle
AID1745845Primary 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.
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.
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.
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.
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
AID1640019Luciferase/luciferin-expressing antifolate-resistant parasites were used to infect a culture of HepG2 cells that were pre-incubated with compounds. Infected hepatocytes emit light due to the luciferase reaction. Assay results are presented as the percent 2018Science (New York, N.Y.), 12-07, Volume: 362, Issue:6419
Open-source discovery of chemical leads for next-generation chemoprotective antimalarials.
AID1640018Luciferase/luciferin-expressing antifolate-resistant parasites were used to infect a culture of HepG2 cells that were pre-incubated with compounds. Infected hepatocytes emit light due to the luciferase reaction. Assay results are presented as the percent 2018Science (New York, N.Y.), 12-07, Volume: 362, Issue:6419
Open-source discovery of chemical leads for next-generation chemoprotective antimalarials.
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Research

Studies (6)

TimeframeStudies, This Drug (%)All Drugs %
pre-19900 (0.00)18.7374
1990's0 (0.00)18.2507
2000's1 (16.67)29.6817
2010's4 (66.67)24.3611
2020's1 (16.67)2.80
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Market Indicators

Research Demand Index: 12.35

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 Index12.35 (24.57)
Research Supply Index1.95 (2.92)
Research Growth Index4.30 (4.65)
Search Engine Demand Index0.00 (26.88)
Search Engine Supply Index0.00 (0.95)

This Compound (12.35)

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%
Other6 (100.00%)84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]