You're describing a complex molecule with a very specific structure and stereochemistry. Let's break it down:
**The Molecule:**
* **(2S,3R)-8-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-6-one**
This name tells us a lot about the molecule:
* **(2S,3R):** This indicates the stereochemistry at the 2nd and 3rd carbon atoms in the benzoxazocin ring. It means that both of these chiral centers have an S configuration.
* **8-(dimethylamino):** A dimethylamine group is attached at the 8th position of the benzoxazocin ring.
* **5-[(2S)-1-hydroxypropan-2-yl]:** A (2S)-1-hydroxypropan-2-yl group (a chiral isopropyl alcohol) is attached at the 5th position.
* **3-methyl:** A methyl group is attached at the 3rd position.
* **2-[[methyl(pyridin-4-ylmethyl)amino]methyl]:** A complex substituent containing a pyridin-4-ylmethyl group (a pyridine ring with a methylene group attached at the 4th position) and a methyl group is attached to the nitrogen of an amino group at the 2nd position.
* **3,4-dihydro-2H-1,5-benzoxazocin-6-one:** This is the core structure, a benzoxazocin ring (a heterocyclic ring with a benzene ring fused to an oxazocin ring) with specific hydrogenation and carbonyl group positions.
**Importance in Research:**
This molecule is likely a **synthetic compound** designed for specific research purposes. We need more information to know its exact importance, but here are some potential reasons why a molecule like this would be researched:
* **Drug Discovery:** It could be a candidate drug molecule, potentially for a disease related to its target receptors or pathways. The specific structure and stereochemistry are critical for drug activity and selectivity.
* **Medicinal Chemistry:** This compound could be a **lead compound** used to develop new drugs. Researchers may be studying its binding affinity, efficacy, and potential side effects.
* **Chemical Biology:** The compound could be a tool used to study specific biological pathways. Its unique structure might make it bind to specific receptors or enzymes, allowing researchers to understand their function and how they interact with other molecules.
* **Material Science:** This molecule might have interesting properties for use in materials science, such as fluorescence, conductivity, or catalytic activity.
**To learn more about the specific importance of this molecule, you would need to know:**
* **Its target:** Which biological pathway or receptor is this molecule designed to interact with?
* **The research question:** What is the specific research objective or hypothesis being tested using this molecule?
* **The research context:** What field of research is this molecule relevant to (e.g., oncology, neurology, etc.)?
Once you have more information about the context of this molecule, you can better understand its research significance.
ID Source | ID |
---|---|
PubMed CID | 44202374 |
CHEMBL ID | 1709939 |
CHEBI ID | 113664 |
Synonym |
---|
BRD-K04704273-001-01-6 |
CHEBI:113664 |
smr001397912 |
MLS002473751 |
HMS2199N23 |
CHEMBL1709939 |
(2s,3r)-8-(dimethylamino)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-3,4-dihydro-2h-1,5-benzoxazocin-6-one |
Q27194580 |
Class | Description |
---|---|
dialkylarylamine | |
tertiary amino compound | A compound formally derived from ammonia by replacing three hydrogen atoms by organyl groups. |
[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) |
---|---|---|---|---|---|---|---|
GLS protein | Homo sapiens (human) | Potency | 11.2202 | 0.3548 | 7.9355 | 39.8107 | AID624170 |
chromobox protein homolog 1 | Homo sapiens (human) | Potency | 100.0000 | 0.0060 | 26.1688 | 89.1251 | AID540317 |
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] |
Assay ID | Title | Year | Journal | Article |
---|---|---|---|---|
AID1745845 | 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. |
AID651635 | Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression | |||
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. |
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. |
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. |
[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] |