Page last updated: 2024-12-10

2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid (7-acetamido-2-oxo-1-benzopyran-4-yl)methyl ester

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-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid (7-acetamido-2-oxo-1-benzopyran-4-yl)methyl ester**, is a complex organic molecule with potential pharmacological activity. It combines features of several important drug classes:

* **Benzothiazine:** This core structure is found in drugs like **thiazide diuretics** (e.g., hydrochlorothiazide), which manage blood pressure and fluid retention.
* **Benzopyran:** This is a common motif in **coumarin derivatives**, known for their anticoagulant and anti-inflammatory properties.
* **Acetamide:** This functional group is present in many **analgesics** (pain relievers) and **antibiotics**.

The specific combination of these features within this molecule suggests potential biological activity, particularly in areas like:

* **Cardiovascular health:** The benzothiazine and benzopyran moieties could influence blood pressure and coagulation.
* **Inflammation and pain:** The acetamide group and possible coumarin-like activity could contribute to anti-inflammatory and analgesic effects.
* **Anti-cancer activity:** Some benzopyran derivatives have shown promising anticancer potential.

However, **it's crucial to note that this compound is likely a research compound and not a currently marketed drug.**

**Why is it important for research?**

* **Lead compound for drug development:** This molecule could be a starting point for developing new drugs targeting various diseases.
* **Structure-activity relationship (SAR) studies:** Researchers can modify the structure of this compound to explore how different chemical groups affect its biological activity. This information helps to identify the key pharmacophore responsible for the desired effects and can lead to improved drug candidates.
* **Target identification:** Understanding how this compound interacts with biological systems can help scientists identify the specific proteins or pathways involved in its effects. This knowledge is critical for developing more targeted and effective drugs.

**It's important to remember that research is an ongoing process, and the full therapeutic potential of this molecule is yet to be fully investigated.** Further studies are necessary to determine its safety, efficacy, and specific applications in treating human diseases.

Cross-References

ID SourceID
PubMed CID4884957
CHEMBL ID1501635
CHEBI ID108965

Synonyms (17)

Synonym
HMS2643O08
smr000264559
MLS000417563 ,
CHEBI:108965
(7-acetamido-2-oxochromen-4-yl)methyl 2-(3-oxo-4h-1,4-benzothiazin-2-yl)acetate
AB00618627-02
CHEMBL1501635
cid_4884957
2-(3-keto-4h-1,4-benzothiazin-2-yl)acetic acid (7-acetamido-2-keto-chromen-4-yl)methyl ester
(7-acetamido-2-oxidanylidene-chromen-4-yl)methyl 2-(3-oxidanylidene-4h-1,4-benzothiazin-2-yl)ethanoate
bdbm80466
2-(3-oxo-4h-1,4-benzothiazin-2-yl)acetic acid (7-acetamido-2-oxo-1-benzopyran-4-yl)methyl ester
Q27187941
Z16384090
sr-01000065445
SR-01000065445-1
AKOS033490290
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Drug Classes (1)

ClassDescription
coumarins
[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 (30)

Potency Measurements

ProteinTaxonomyMeasurementAverage (µ)Min (ref.)Avg (ref.)Max (ref.)Bioassay(s)
Chain A, MAJOR APURINIC/APYRIMIDINIC ENDONUCLEASEHomo sapiens (human)Potency30.30010.003245.467312,589.2998AID2517; AID2572
Chain A, TYROSYL-DNA PHOSPHODIESTERASEHomo sapiens (human)Potency17.90080.004023.8416100.0000AID485290; AID489007
Chain A, JmjC domain-containing histone demethylation protein 3AHomo sapiens (human)Potency79.43280.631035.7641100.0000AID504339
Chain A, 2-oxoglutarate OxygenaseHomo sapiens (human)Potency28.18380.177814.390939.8107AID2147
Chain A, ATP-DEPENDENT DNA HELICASE Q1Homo sapiens (human)Potency42.80000.125919.1169125.8920AID2549; AID504841
WRNHomo sapiens (human)Potency29.93490.168331.2583100.0000AID651768
GLS proteinHomo sapiens (human)Potency22.38720.35487.935539.8107AID624170
TDP1 proteinHomo sapiens (human)Potency14.58100.000811.382244.6684AID686978
Microtubule-associated protein tauHomo sapiens (human)Potency35.48130.180013.557439.8107AID1468
aldehyde dehydrogenase 1 family, member A1Homo sapiens (human)Potency19.95260.011212.4002100.0000AID1030
PINK1Homo sapiens (human)Potency39.81072.818418.895944.6684AID624263
ParkinHomo sapiens (human)Potency39.81070.819914.830644.6684AID624263
bromodomain adjacent to zinc finger domain 2BHomo sapiens (human)Potency56.23410.707936.904389.1251AID504333
chromobox protein homolog 1Homo sapiens (human)Potency50.11870.006026.168889.1251AID540317
DNA polymerase betaHomo sapiens (human)Potency7.94330.022421.010289.1251AID485314
peptidyl-prolyl cis-trans isomerase NIMA-interacting 1Homo sapiens (human)Potency56.23410.425612.059128.1838AID504891
DNA polymerase eta isoform 1Homo sapiens (human)Potency33.85370.100028.9256213.3130AID588591; AID720502
DNA polymerase iota isoform a (long)Homo sapiens (human)Potency36.15860.050127.073689.1251AID588590; AID720496
lethal(3)malignant brain tumor-like protein 1 isoform IHomo sapiens (human)Potency16.77790.075215.225339.8107AID485360; AID540279
gemininHomo sapiens (human)Potency20.59620.004611.374133.4983AID624297
DNA polymerase kappa isoform 1Homo sapiens (human)Potency35.48130.031622.3146100.0000AID588579
Glutamate receptor 1Rattus norvegicus (Norway rat)Potency35.48130.01418.602439.8107AID2572
Glutamate receptor 2Rattus norvegicus (Norway rat)Potency35.48130.001551.739315,848.9004AID2572
Glutamate receptor 3Rattus norvegicus (Norway rat)Potency35.48130.01418.602439.8107AID2572
Glutamate receptor 4Rattus norvegicus (Norway rat)Potency35.48130.01418.602439.8107AID2572
Guanine nucleotide-binding protein GHomo sapiens (human)Potency39.81071.995325.532750.1187AID624287
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Inhibition Measurements

ProteinTaxonomyMeasurementAverageMin (ref.)Avg (ref.)Max (ref.)Bioassay(s)
integrase, partialHuman immunodeficiency virus 1IC50 (µMol)9.64450.07953.52039.9390AID1053171; AID1053172
lens epithelium-derived growth factor p75Homo sapiens (human)IC50 (µMol)9.64450.07953.52039.9390AID1053171; AID1053172
DNA dC->dU-editing enzyme APOBEC-3G isoform 1Homo sapiens (human)IC50 (µMol)30.70000.270026.3638100.0000AID504723
DNA dC->dU-editing enzyme APOBEC-3A isoform aHomo sapiens (human)IC50 (µMol)19.30001.480014.526761.2000AID504724
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Biological Processes (5)

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)
[Information is prepared from geneontology information from the June-17-2024 release]

Molecular Functions (2)

Processvia Protein(s)Taxonomy
G protein activityGuanine nucleotide-binding protein GHomo sapiens (human)
adenylate cyclase activator activityGuanine nucleotide-binding protein GHomo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Ceullar Components (1)

Processvia Protein(s)Taxonomy
plasma membraneGlutamate receptor 1Rattus norvegicus (Norway rat)
plasma membraneGlutamate receptor 2Rattus norvegicus (Norway rat)
plasma membraneGuanine nucleotide-binding protein GHomo sapiens (human)
[Information is prepared from geneontology information from the June-17-2024 release]

Bioassays (13)

Assay IDTitleYearJournalArticle
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.
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.
AID651635Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression
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.
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.
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Research

Studies (5)

TimeframeStudies, This Drug (%)All Drugs %
pre-19900 (0.00)18.7374
1990's0 (0.00)18.2507
2000's1 (20.00)29.6817
2010's3 (60.00)24.3611
2020's1 (20.00)2.80
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Market Indicators

Research Demand Index: 12.56

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 Index12.56 (24.57)
Research Supply Index1.79 (2.92)
Research Growth Index4.36 (4.65)
Search Engine Demand Index0.00 (26.88)
Search Engine Supply Index0.00 (0.95)

This Compound (12.56)

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%
Other5 (100.00%)84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]