The compound you've described, 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] ester, is a complex organic molecule with potential relevance in the realm of medicinal chemistry and drug discovery. Here's a breakdown of its structure, potential applications, and importance for research:
**Structure:**
* **2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid:** This portion represents a substituted benzoxazine ring system. Benzoxazines are heterocyclic compounds that often exhibit biological activity, potentially acting as:
* **Enzyme inhibitors:** They can interfere with the function of specific enzymes.
* **Ligands:** They can bind to and modulate the activity of receptors or other biomolecules.
* **[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] ester:** This part signifies an ester group attached to the benzoxazine ring. The ester linkage is a common feature in many drugs, often contributing to:
* **Improved bioavailability:** Easier absorption and distribution within the body.
* **Target specificity:** Modifying the molecule's affinity for its biological target.
**Potential Applications:**
* **Anti-cancer agents:** Benzoxazine derivatives have shown promising activity against various cancer cell lines. This compound's structure suggests it could be evaluated for its potential to inhibit cancer cell growth or induce apoptosis (programmed cell death).
* **Anti-inflammatory drugs:** Benzoxazine derivatives have also demonstrated anti-inflammatory properties. This compound might exhibit activity against inflammatory pathways, potentially useful for treating conditions like arthritis.
* **Antimicrobial agents:** Some benzoxazines have been reported to possess antimicrobial activity, possibly targeting bacterial or fungal infections.
**Why is it Important for Research?**
* **Lead compound discovery:** This compound, or similar derivatives, can serve as a starting point for the development of new drugs. Researchers can modify its structure (e.g., by changing substituents) to optimize its activity and properties.
* **Structure-activity relationship studies:** By studying how modifications to this compound affect its biological activity, researchers can gain valuable insights into the key structural features responsible for its effects.
* **Target validation:** The compound's biological activity can be used to validate specific targets (e.g., enzymes, receptors) involved in a disease process. This knowledge can guide the development of more targeted therapies.
**Important Note:** It's crucial to understand that this compound is likely a synthetic molecule, not naturally occurring. Its potential applications and biological activity need to be rigorously investigated through preclinical studies before any clinical use.
**In summary, 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetic acid [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] ester represents a promising lead compound for drug discovery research due to its structural features and potential biological activity. Further research is needed to understand its full potential and explore its applications in different disease areas.**
ID Source | ID |
---|---|
PubMed CID | 660251 |
CHEMBL ID | 1510416 |
CHEBI ID | 105127 |
Synonym |
---|
OPREA1_145148 |
OPREA1_494858 |
MLS000039816 |
smr000034596 |
CHEBI:105127 |
AKOS000520437 |
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-3h-1,4-benzoxazin-4-yl)acetate |
MLS002582241 |
CCG-113217 |
HMS2313L15 |
STL363386 |
2-(3-bromo-4-methoxyphenyl)-2-oxoethyl (2-oxo-2,3-dihydro-4h-1,4-benzoxazin-4-yl)acetate |
CHEMBL1510416 |
SR-01000503470-1 |
sr-01000503470 |
Q27182822 |
2-(2-oxo-3h-1,4-benzoxazin-4-yl)acetic acid [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] ester |
Class | Description |
---|---|
alpha-amino acid ester | The amino acid ester derivative obtained the formal condensation of an alpha-amino acid with an alcohol. |
[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, TYROSYL-DNA PHOSPHODIESTERASE | Homo sapiens (human) | Potency | 50.1187 | 0.0040 | 23.8416 | 100.0000 | AID485290 |
Chain A, HADH2 protein | Homo sapiens (human) | Potency | 39.8107 | 0.0251 | 20.2376 | 39.8107 | AID893 |
Chain B, HADH2 protein | Homo sapiens (human) | Potency | 39.8107 | 0.0251 | 20.2376 | 39.8107 | AID893 |
Chain A, JmjC domain-containing histone demethylation protein 3A | Homo sapiens (human) | Potency | 35.4813 | 0.6310 | 35.7641 | 100.0000 | AID504339 |
Chain A, 2-oxoglutarate Oxygenase | Homo sapiens (human) | Potency | 39.8107 | 0.1778 | 14.3909 | 39.8107 | AID2147 |
Chain A, Cruzipain | Trypanosoma cruzi | Potency | 39.8107 | 0.0020 | 14.6779 | 39.8107 | AID1476 |
Nrf2 | Homo sapiens (human) | Potency | 14.1254 | 0.0920 | 8.2222 | 23.1093 | AID624171 |
15-lipoxygenase, partial | Homo sapiens (human) | Potency | 10.0000 | 0.0126 | 10.6917 | 88.5700 | AID887 |
phosphopantetheinyl transferase | Bacillus subtilis | Potency | 22.3872 | 0.1413 | 37.9142 | 100.0000 | AID1490 |
GLS protein | Homo sapiens (human) | Potency | 3.9811 | 0.3548 | 7.9355 | 39.8107 | AID624170 |
TDP1 protein | Homo sapiens (human) | Potency | 23.7246 | 0.0008 | 11.3822 | 44.6684 | AID686978; AID686979 |
Microtubule-associated protein tau | Homo sapiens (human) | Potency | 39.8107 | 0.1800 | 13.5574 | 39.8107 | AID1460 |
apical membrane antigen 1, AMA1 | Plasmodium falciparum 3D7 | Potency | 44.6684 | 0.7079 | 12.1943 | 39.8107 | AID720542 |
aldehyde dehydrogenase 1 family, member A1 | Homo sapiens (human) | Potency | 37.6505 | 0.0112 | 12.4002 | 100.0000 | AID1030 |
regulator of G-protein signaling 4 | Homo sapiens (human) | Potency | 70.7946 | 0.5318 | 15.4358 | 37.6858 | AID504845 |
nonstructural protein 1 | Influenza A virus (A/WSN/1933(H1N1)) | Potency | 25.1189 | 0.2818 | 9.7212 | 35.4813 | AID2326 |
bromodomain adjacent to zinc finger domain 2B | Homo sapiens (human) | Potency | 25.1189 | 0.7079 | 36.9043 | 89.1251 | AID504333 |
P53 | Homo sapiens (human) | Potency | 56.2341 | 0.0731 | 9.6858 | 31.6228 | AID504706 |
euchromatic histone-lysine N-methyltransferase 2 | Homo sapiens (human) | Potency | 13.1205 | 0.0355 | 20.9770 | 89.1251 | AID504332; AID588344 |
lysosomal alpha-glucosidase preproprotein | Homo sapiens (human) | Potency | 3.1381 | 0.0366 | 19.6376 | 50.1187 | AID2100 |
cellular tumor antigen p53 isoform a | Homo sapiens (human) | Potency | 12.5893 | 0.3162 | 12.4435 | 31.6228 | AID924 |
polyunsaturated fatty acid lipoxygenase ALOX12 | Homo sapiens (human) | Potency | 25.1189 | 1.0000 | 12.2326 | 31.6228 | AID1452 |
DNA polymerase beta | Homo sapiens (human) | Potency | 8.9125 | 0.0224 | 21.0102 | 89.1251 | AID485314 |
ubiquitin carboxyl-terminal hydrolase 2 isoform a | Homo sapiens (human) | Potency | 12.5893 | 0.6561 | 9.4520 | 25.1189 | AID927 |
serine/threonine-protein kinase PLK1 | Homo sapiens (human) | Potency | 26.6795 | 0.1683 | 16.4040 | 67.0158 | AID720504 |
DNA polymerase iota isoform a (long) | Homo sapiens (human) | Potency | 25.1189 | 0.0501 | 27.0736 | 89.1251 | AID588590 |
geminin | Homo sapiens (human) | Potency | 3.2643 | 0.0046 | 11.3741 | 33.4983 | AID624296 |
Vpr | Human immunodeficiency virus 1 | Potency | 56.2341 | 1.5849 | 19.6264 | 63.0957 | AID651644 |
Polyunsaturated fatty acid lipoxygenase ALOX15B | Homo sapiens (human) | Potency | 6.3096 | 0.3162 | 12.7657 | 31.6228 | AID881 |
Glycoprotein hormones alpha chain | Homo sapiens (human) | Potency | 0.3162 | 4.4668 | 8.3448 | 10.0000 | AID624291 |
Integrin beta-3 | Homo sapiens (human) | Potency | 12.5893 | 0.3162 | 11.4157 | 31.6228 | AID924 |
Integrin alpha-IIb | Homo sapiens (human) | Potency | 12.5893 | 0.3162 | 11.4157 | 31.6228 | AID924 |
Histamine H2 receptor | Cavia porcellus (domestic guinea pig) | Potency | 6.3096 | 0.0063 | 8.2350 | 39.8107 | AID881 |
Disintegrin and metalloproteinase domain-containing protein 17 | Homo sapiens (human) | Potency | 12.5893 | 1.5849 | 13.0043 | 25.1189 | AID927 |
[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) |
---|---|---|---|---|---|---|---|
nonstructural protein 1 | Influenza A virus (A/California/07/2009(H1N1)) | IC50 (µMol) | 4.2470 | 0.2000 | 24.4540 | 100.0000 | AID504329 |
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] |
Assay ID | Title | Year | Journal | Article |
---|---|---|---|---|
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. |
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. |
AID1745845 | Primary qHTS for Inhibitors of ATXN expression | |||
AID651635 | Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression | |||
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. |
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. |
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. |
[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] |