Page last updated: 2024-11-13

(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

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

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.

Cross-References

ID SourceID
PubMed CID44202374
CHEMBL ID1709939
CHEBI ID113664

Synonyms (8)

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
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Drug Classes (2)

ClassDescription
dialkylarylamine
tertiary amino compoundA 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 Targets (2)

Potency Measurements

ProteinTaxonomyMeasurementAverage (µ)Min (ref.)Avg (ref.)Max (ref.)Bioassay(s)
GLS proteinHomo sapiens (human)Potency11.22020.35487.935539.8107AID624170
chromobox protein homolog 1Homo sapiens (human)Potency100.00000.006026.168889.1251AID540317
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Bioassays (13)

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.
AID651635Viability Counterscreen for Primary qHTS for Inhibitors of ATXN expression
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.
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.
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]