## 2-(2-chloro-1-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester: A Research Tool
**2-(2-chloro-1-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester**, a complex organic compound, is often encountered in the context of **synthetic organic chemistry**, especially in the research of **heterocyclic compounds** and **medicinal chemistry**.
**Why is it important for research?**
* **Building block for diverse molecules:** This compound acts as a versatile building block for the synthesis of various other organic molecules, especially those containing the isoquinoline ring system. The chloroacetoxy group can be readily modified via various chemical reactions, allowing researchers to introduce diverse functional groups and explore their potential applications.
* **Potential therapeutic agent:** Some derivatives of this compound show promising biological activity, particularly against **cancer cells**, **inflammation**, and **infectious diseases**. Its potential as a drug candidate has fueled research efforts towards understanding its mechanism of action and optimizing its pharmacological properties.
* **Probe for biological studies:** The presence of a methyl ester group makes this compound amenable to **radiolabeling**, allowing researchers to track its distribution and interactions within biological systems. This information can be valuable in studying drug absorption, metabolism, and target engagement.
* **Synthesis and structure studies:** The synthesis of this compound itself presents interesting challenges, requiring specific reaction conditions and methodologies. Understanding its structure-activity relationships contributes to the advancement of synthetic techniques and the development of new synthetic methods.
**It's important to note that this compound is not a well-characterized drug and requires further research to establish its safety and efficacy for therapeutic use.** However, its potential as a building block, therapeutic agent, and research probe highlights its significance in the advancement of scientific knowledge and potentially leading to new therapeutic options.
ID Source | ID |
---|---|
PubMed CID | 4961710 |
CHEMBL ID | 1431475 |
CHEBI ID | 116387 |
SCHEMBL ID | 22196919 |
Synonym |
---|
methyl 2-(chloroacetyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate |
1008996-86-8 |
methyl 2-(2-chloroacetyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate |
EN300-11821 |
MLS000772207 |
smr000344370 |
CHEBI:116387 |
sr-01000744029 |
SR-01000744029-2 |
methyl 2-(2-chloroacetyl)-3,4-dihydro-1h-isoquinoline-3-carboxylate |
methyl (3r)-2-(2-chloroacetyl)-3,4-dihydro-1h-isoquinoline-3-carboxylate |
HMS2724F20 |
AKOS008968696 |
CHEMBL1431475 |
Q27199271 |
2-(2-chloro-1-oxoethyl)-3,4-dihydro-1h-isoquinoline-3-carboxylic acid methyl ester |
mfcd06376743 |
J-000247 |
Z57984421 |
SCHEMBL22196919 |
methyl2-(2-chloroacetyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate |
CS-0224197 |
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, Beta-lactamase | Escherichia coli K-12 | Potency | 0.3162 | 0.0447 | 17.8581 | 100.0000 | AID485294 |
Chain A, JmjC domain-containing histone demethylation protein 3A | Homo sapiens (human) | Potency | 19.9526 | 0.6310 | 35.7641 | 100.0000 | AID504339 |
Nrf2 | Homo sapiens (human) | Potency | 22.3872 | 0.0920 | 8.2222 | 23.1093 | AID624171 |
thioredoxin reductase | Rattus norvegicus (Norway rat) | Potency | 14.1254 | 0.1000 | 20.8793 | 79.4328 | AID588453 |
ATAD5 protein, partial | Homo sapiens (human) | Potency | 10.3183 | 0.0041 | 10.8903 | 31.5287 | AID504467 |
USP1 protein, partial | Homo sapiens (human) | Potency | 56.2341 | 0.0316 | 37.5844 | 354.8130 | AID743255 |
TDP1 protein | Homo sapiens (human) | Potency | 14.5810 | 0.0008 | 11.3822 | 44.6684 | AID686978; AID686979 |
aldehyde dehydrogenase 1 family, member A1 | Homo sapiens (human) | Potency | 0.3981 | 0.0112 | 12.4002 | 100.0000 | AID1030 |
67.9K protein | Vaccinia virus | Potency | 31.6228 | 0.0001 | 8.4406 | 100.0000 | AID720580 |
bromodomain adjacent to zinc finger domain 2B | Homo sapiens (human) | Potency | 70.7946 | 0.7079 | 36.9043 | 89.1251 | AID504333 |
IDH1 | Homo sapiens (human) | Potency | 8.1995 | 0.0052 | 10.8652 | 35.4813 | AID686970 |
euchromatic histone-lysine N-methyltransferase 2 | Homo sapiens (human) | Potency | 56.2341 | 0.0355 | 20.9770 | 89.1251 | AID504332 |
huntingtin isoform 2 | Homo sapiens (human) | Potency | 31.6228 | 0.0006 | 18.4198 | 1,122.0200 | AID1688 |
ras-related protein Rab-9A | Homo sapiens (human) | Potency | 6.3096 | 0.0002 | 2.6215 | 31.4954 | AID485297 |
DNA polymerase iota isoform a (long) | Homo sapiens (human) | Potency | 89.1251 | 0.0501 | 27.0736 | 89.1251 | AID588590 |
geminin | Homo sapiens (human) | Potency | 26.1011 | 0.0046 | 11.3741 | 33.4983 | AID624296; AID624297 |
survival motor neuron protein isoform d | Homo sapiens (human) | Potency | 15.8489 | 0.1259 | 12.2344 | 35.4813 | AID1458 |
lamin isoform A-delta10 | Homo sapiens (human) | Potency | 35.4813 | 0.8913 | 12.0676 | 28.1838 | AID1487 |
Glycoprotein hormones alpha chain | Homo sapiens (human) | Potency | 1.0000 | 4.4668 | 8.3448 | 10.0000 | AID624291 |
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] |
Process | via Protein(s) | Taxonomy |
---|---|---|
hormone activity | Glycoprotein hormones alpha chain | Homo sapiens (human) |
protein binding | Glycoprotein hormones alpha chain | Homo sapiens (human) |
follicle-stimulating hormone activity | Glycoprotein hormones alpha chain | Homo sapiens (human) |
[Information is prepared from geneontology information from the June-17-2024 release] |
Process | via Protein(s) | Taxonomy |
---|---|---|
extracellular region | Glycoprotein hormones alpha chain | Homo sapiens (human) |
extracellular space | Glycoprotein hormones alpha chain | Homo sapiens (human) |
Golgi lumen | Glycoprotein hormones alpha chain | Homo sapiens (human) |
follicle-stimulating hormone complex | Glycoprotein hormones alpha chain | Homo sapiens (human) |
pituitary gonadotropin complex | Glycoprotein hormones alpha chain | Homo sapiens (human) |
extracellular space | Glycoprotein hormones alpha chain | Homo sapiens (human) |
[Information is prepared from geneontology information from the June-17-2024 release] |
Assay ID | Title | Year | Journal | Article |
---|---|---|---|---|
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. |
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. |
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] |