You're asking about a very specific and complex molecule, **1-[(2R,3R)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea**.
Here's a breakdown of the molecule and its potential importance for research:
**Structure and Components:**
* **Benzoxazocin core:** This is the foundational ring system. It contains an oxazine ring fused to a benzene ring.
* **Substituents:** The molecule is heavily substituted with various functional groups:
* **(2R,3R) stereochemistry:** This indicates the molecule has specific chiral centers (asymmetric carbon atoms) with a defined configuration.
* **Benzenesulfonyl(methyl)amino:** This group is a bulky, sulfur-containing group potentially linked to a nitrogen atom.
* **(2R)-1-hydroxypropan-2-yl:** This is a chiral alcohol group, likely connected to the benzoxazocin ring.
* **3-methyl:** A simple methyl group attached to the benzoxazocin ring.
* **6-oxo:** A carbonyl group (ketone) on the ring.
* **4-(trifluoromethyl)phenyl:** This is a benzene ring with a trifluoromethyl group, which is electron-withdrawing and can affect the molecule's properties.
* **Urea:** This is a common functional group with a nitrogen-containing carbonyl (amide) bond.
**Potential Research Importance:**
The molecule's complexity and the presence of multiple functional groups suggest it could be investigated for a range of research applications, potentially including:
* **Pharmacology:** This type of molecule could be a lead compound for developing drugs targeting specific receptors or pathways. The benzoxazocin core is often found in compounds with pharmaceutical activity.
* **Organic chemistry and synthesis:** The complex structure presents a challenge for synthetic chemists to develop efficient methods for its synthesis. This could lead to new synthetic techniques and reactions.
* **Materials science:** The molecule might have interesting optical, electronic, or physical properties that could make it useful in materials applications.
* **Biochemistry:** The presence of chiral centers could be important for biological activity. Studying the molecule's interactions with biological systems could be interesting.
**Further Information:**
To understand the specific importance of this molecule, more information is needed:
* **Source:** Where did you encounter this molecule? Was it in a research paper, a patent, or a chemical database?
* **Purpose:** What was the specific purpose or context of this molecule? Was it being studied for a particular biological activity?
* **Experimental data:** Are there any experimental results or findings related to this molecule?
With more information, it would be possible to provide a more specific and insightful answer about the importance of this molecule for research.
ID Source | ID |
---|---|
PubMed CID | 44202980 |
CHEMBL ID | 1705419 |
CHEBI ID | 95284 |
Synonym |
---|
BRD-K55179756-001-01-5 |
MLS002474333 |
smr001398494 |
HMS2192I13 |
CHEMBL1705419 |
CHEBI:95284 |
Q27167139 |
1-[(2r,3r)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea |
Class | Description |
---|---|
sulfonamide | An amide of a sulfonic acid RS(=O)2NR'2. |
[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, Beta-lactamase | Escherichia coli K-12 | Potency | 39.8107 | 0.0447 | 17.8581 | 100.0000 | AID485341 |
glp-1 receptor, partial | Homo sapiens (human) | Potency | 6.3096 | 0.0184 | 6.8060 | 14.1254 | AID624417 |
thioredoxin reductase | Rattus norvegicus (Norway rat) | Potency | 70.7946 | 0.1000 | 20.8793 | 79.4328 | AID588453 |
ATAD5 protein, partial | Homo sapiens (human) | Potency | 20.5878 | 0.0041 | 10.8903 | 31.5287 | AID504467 |
USP1 protein, partial | Homo sapiens (human) | Potency | 39.8107 | 0.0316 | 37.5844 | 354.8130 | AID743255 |
TDP1 protein | Homo sapiens (human) | Potency | 23.7246 | 0.0008 | 11.3822 | 44.6684 | AID686978; AID686979 |
Smad3 | Homo sapiens (human) | Potency | 12.5893 | 0.0052 | 7.8098 | 29.0929 | AID588855 |
67.9K protein | Vaccinia virus | Potency | 11.2202 | 0.0001 | 8.4406 | 100.0000 | AID720580 |
IDH1 | Homo sapiens (human) | Potency | 23.1093 | 0.0052 | 10.8652 | 35.4813 | AID686970 |
nuclear factor erythroid 2-related factor 2 isoform 2 | Homo sapiens (human) | Potency | 16.3601 | 0.0041 | 9.9848 | 25.9290 | AID504444 |
peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Homo sapiens (human) | Potency | 89.1251 | 0.4256 | 12.0591 | 28.1838 | AID504891 |
urokinase-type plasminogen activator precursor | Mus musculus (house mouse) | Potency | 12.5893 | 0.1585 | 5.2879 | 12.5893 | AID540303 |
plasminogen precursor | Mus musculus (house mouse) | Potency | 12.5893 | 0.1585 | 5.2879 | 12.5893 | AID540303 |
urokinase plasminogen activator surface receptor precursor | Mus musculus (house mouse) | Potency | 12.5893 | 0.1585 | 5.2879 | 12.5893 | AID540303 |
geminin | Homo sapiens (human) | Potency | 1.8356 | 0.0046 | 11.3741 | 33.4983 | AID624296 |
Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) | Potency | 3.5481 | 3.9811 | 46.7448 | 112.2020 | AID720708 |
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] |
Process | via Protein(s) | Taxonomy |
---|---|---|
guanyl-nucleotide exchange factor activity | Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) |
protein binding | Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) |
cAMP binding | Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) |
protein-macromolecule adaptor activity | Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) |
small GTPase binding | Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) |
[Information is prepared from geneontology information from the June-17-2024 release] |
Process | via Protein(s) | Taxonomy |
---|---|---|
cytosol | Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) |
plasma membrane | Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) |
membrane | Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) |
hippocampal mossy fiber to CA3 synapse | Rap guanine nucleotide exchange factor 4 | Homo sapiens (human) |
plasma membrane | Rap guanine nucleotide exchange factor 4 | 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. |
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. |
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. |
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 | |||
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] |