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.
ID Source | ID |
---|---|
PubMed CID | 4884957 |
CHEMBL ID | 1501635 |
CHEBI ID | 108965 |
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 |
Class | Description |
---|---|
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 | Taxonomy | Measurement | Average (µ) | Min (ref.) | Avg (ref.) | Max (ref.) | Bioassay(s) |
---|---|---|---|---|---|---|---|
Chain A, MAJOR APURINIC/APYRIMIDINIC ENDONUCLEASE | Homo sapiens (human) | Potency | 30.3001 | 0.0032 | 45.4673 | 12,589.2998 | AID2517; AID2572 |
Chain A, TYROSYL-DNA PHOSPHODIESTERASE | Homo sapiens (human) | Potency | 17.9008 | 0.0040 | 23.8416 | 100.0000 | AID485290; AID489007 |
Chain A, JmjC domain-containing histone demethylation protein 3A | Homo sapiens (human) | Potency | 79.4328 | 0.6310 | 35.7641 | 100.0000 | AID504339 |
Chain A, 2-oxoglutarate Oxygenase | Homo sapiens (human) | Potency | 28.1838 | 0.1778 | 14.3909 | 39.8107 | AID2147 |
Chain A, ATP-DEPENDENT DNA HELICASE Q1 | Homo sapiens (human) | Potency | 42.8000 | 0.1259 | 19.1169 | 125.8920 | AID2549; AID504841 |
WRN | Homo sapiens (human) | Potency | 29.9349 | 0.1683 | 31.2583 | 100.0000 | AID651768 |
GLS protein | Homo sapiens (human) | Potency | 22.3872 | 0.3548 | 7.9355 | 39.8107 | AID624170 |
TDP1 protein | Homo sapiens (human) | Potency | 14.5810 | 0.0008 | 11.3822 | 44.6684 | AID686978 |
Microtubule-associated protein tau | Homo sapiens (human) | Potency | 35.4813 | 0.1800 | 13.5574 | 39.8107 | AID1468 |
aldehyde dehydrogenase 1 family, member A1 | Homo sapiens (human) | Potency | 19.9526 | 0.0112 | 12.4002 | 100.0000 | AID1030 |
PINK1 | Homo sapiens (human) | Potency | 39.8107 | 2.8184 | 18.8959 | 44.6684 | AID624263 |
Parkin | Homo sapiens (human) | Potency | 39.8107 | 0.8199 | 14.8306 | 44.6684 | AID624263 |
bromodomain adjacent to zinc finger domain 2B | Homo sapiens (human) | Potency | 56.2341 | 0.7079 | 36.9043 | 89.1251 | AID504333 |
chromobox protein homolog 1 | Homo sapiens (human) | Potency | 50.1187 | 0.0060 | 26.1688 | 89.1251 | AID540317 |
DNA polymerase beta | Homo sapiens (human) | Potency | 7.9433 | 0.0224 | 21.0102 | 89.1251 | AID485314 |
peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Homo sapiens (human) | Potency | 56.2341 | 0.4256 | 12.0591 | 28.1838 | AID504891 |
DNA polymerase eta isoform 1 | Homo sapiens (human) | Potency | 33.8537 | 0.1000 | 28.9256 | 213.3130 | AID588591; AID720502 |
DNA polymerase iota isoform a (long) | Homo sapiens (human) | Potency | 36.1586 | 0.0501 | 27.0736 | 89.1251 | AID588590; AID720496 |
lethal(3)malignant brain tumor-like protein 1 isoform I | Homo sapiens (human) | Potency | 16.7779 | 0.0752 | 15.2253 | 39.8107 | AID485360; AID540279 |
geminin | Homo sapiens (human) | Potency | 20.5962 | 0.0046 | 11.3741 | 33.4983 | AID624297 |
DNA polymerase kappa isoform 1 | Homo sapiens (human) | Potency | 35.4813 | 0.0316 | 22.3146 | 100.0000 | AID588579 |
Glutamate receptor 1 | Rattus norvegicus (Norway rat) | Potency | 35.4813 | 0.0141 | 8.6024 | 39.8107 | AID2572 |
Glutamate receptor 2 | Rattus norvegicus (Norway rat) | Potency | 35.4813 | 0.0015 | 51.7393 | 15,848.9004 | AID2572 |
Glutamate receptor 3 | Rattus norvegicus (Norway rat) | Potency | 35.4813 | 0.0141 | 8.6024 | 39.8107 | AID2572 |
Glutamate receptor 4 | Rattus norvegicus (Norway rat) | Potency | 35.4813 | 0.0141 | 8.6024 | 39.8107 | AID2572 |
Guanine nucleotide-binding protein G | Homo sapiens (human) | Potency | 39.8107 | 1.9953 | 25.5327 | 50.1187 | AID624287 |
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] |
Protein | Taxonomy | Measurement | Average | Min (ref.) | Avg (ref.) | Max (ref.) | Bioassay(s) |
---|---|---|---|---|---|---|---|
integrase, partial | Human immunodeficiency virus 1 | IC50 (µMol) | 9.6445 | 0.0795 | 3.5203 | 9.9390 | AID1053171; AID1053172 |
lens epithelium-derived growth factor p75 | Homo sapiens (human) | IC50 (µMol) | 9.6445 | 0.0795 | 3.5203 | 9.9390 | AID1053171; AID1053172 |
DNA dC->dU-editing enzyme APOBEC-3G isoform 1 | Homo sapiens (human) | IC50 (µMol) | 30.7000 | 0.2700 | 26.3638 | 100.0000 | AID504723 |
DNA dC->dU-editing enzyme APOBEC-3A isoform a | Homo sapiens (human) | IC50 (µMol) | 19.3000 | 1.4800 | 14.5267 | 61.2000 | AID504724 |
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] |
Process | via Protein(s) | Taxonomy |
---|---|---|
negative regulation of inflammatory response to antigenic stimulus | Guanine nucleotide-binding protein G | Homo sapiens (human) |
renal water homeostasis | Guanine nucleotide-binding protein G | Homo sapiens (human) |
G protein-coupled receptor signaling pathway | Guanine nucleotide-binding protein G | Homo sapiens (human) |
regulation of insulin secretion | Guanine nucleotide-binding protein G | Homo sapiens (human) |
cellular response to glucagon stimulus | Guanine nucleotide-binding protein G | Homo sapiens (human) |
[Information is prepared from geneontology information from the June-17-2024 release] |
Process | via Protein(s) | Taxonomy |
---|---|---|
G protein activity | Guanine nucleotide-binding protein G | Homo sapiens (human) |
adenylate cyclase activator activity | Guanine nucleotide-binding protein G | Homo sapiens (human) |
[Information is prepared from geneontology information from the June-17-2024 release] |
Process | via Protein(s) | Taxonomy |
---|---|---|
plasma membrane | Glutamate receptor 1 | Rattus norvegicus (Norway rat) |
plasma membrane | Glutamate receptor 2 | Rattus norvegicus (Norway rat) |
plasma membrane | Guanine nucleotide-binding protein G | Homo sapiens (human) |
[Information is prepared from geneontology information from the June-17-2024 release] |
Assay ID | Title | Year | Journal | Article |
---|---|---|---|---|
AID588499 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set | 2010 | Current protocols in cytometry, Oct, Volume: Chapter 13 | Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening. |
AID588499 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set | 2006 | Cytometry. 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. |
AID588499 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, MLPCN compound set | 2010 | Assay and drug development technologies, Feb, Volume: 8, Issue:1 | High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors. |
AID588501 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set | 2010 | Current protocols in cytometry, Oct, Volume: Chapter 13 | Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening. |
AID588501 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set | 2006 | Cytometry. 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. |
AID588501 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Lethal Factor Protease, MLPCN compound set | 2010 | Assay and drug development technologies, Feb, Volume: 8, Issue:1 | High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors. |
AID651635 | Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression | |||
AID504810 | Antagonists of the Thyroid Stimulating Hormone Receptor: HTS campaign | 2010 | Endocrinology, Jul, Volume: 151, Issue:7 | A small molecule inverse agonist for the human thyroid-stimulating hormone receptor. |
AID588497 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set | 2010 | Current protocols in cytometry, Oct, Volume: Chapter 13 | Microsphere-based flow cytometry protease assays for use in protease activity detection and high-throughput screening. |
AID588497 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set | 2006 | Cytometry. 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. |
AID588497 | High-throughput multiplex microsphere screening for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, MLPCN compound set | 2010 | Assay and drug development technologies, Feb, Volume: 8, Issue:1 | High-throughput multiplex flow cytometry screening for botulinum neurotoxin type a light chain protease inhibitors. |
AID1745845 | Primary qHTS for Inhibitors of ATXN expression | |||
AID504812 | Inverse Agonists of the Thyroid Stimulating Hormone Receptor: HTS campaign | 2010 | Endocrinology, 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] |
Timeframe | Studies, This Drug (%) | All Drugs % |
---|---|---|
pre-1990 | 0 (0.00) | 18.7374 |
1990's | 0 (0.00) | 18.2507 |
2000's | 1 (20.00) | 29.6817 |
2010's | 3 (60.00) | 24.3611 |
2020's | 1 (20.00) | 2.80 |
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023] |
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.
| This Compound (12.56) All Compounds (24.57) |
Publication Type | This drug (%) | All Drugs (%) |
---|---|---|
Trials | 0 (0.00%) | 5.53% |
Reviews | 0 (0.00%) | 6.00% |
Case Studies | 0 (0.00%) | 4.05% |
Observational | 0 (0.00%) | 0.25% |
Other | 5 (100.00%) | 84.16% |
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023] |