**(3S)-2-(2-chloro-1-oxoethyl)-1,1-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid methyl ester** is a complex organic molecule with a rather long and descriptive name. It is a synthetic compound, meaning it does not occur naturally, but rather is produced in a laboratory.
**Here's a breakdown of its structure and key features:**
* **Core Structure:** It is based on a **pyrido[3,4-b]indole** scaffold, which is a fused ring system containing a pyridine ring and an indole ring.
* **Substituents:**
* **(3S)-configuration:** This indicates the stereochemistry at the carbon atom at position 3. The S designation denotes a specific spatial arrangement of the substituents around that carbon.
* **1,1-dimethyl:** Two methyl groups (CH3) are attached to the nitrogen atom in the indole ring.
* **2-(2-chloro-1-oxoethyl):** This complex group indicates a chloroacetyl (Cl-CH2-CO-) substituent attached to the carbon at position 2.
* **3-carboxylic acid methyl ester:** This signifies a methyl ester (CH3-O-CO-) group linked to the carbon at position 3.
**Importance in Research**
The exact significance of this specific compound in research is difficult to ascertain without additional context. However, based on its structure and the presence of pharmacologically relevant functionalities, we can speculate on its potential uses:
* **Potential Drug Candidate:** The presence of a pyrido[3,4-b]indole scaffold suggests potential applications in areas like:
* **Cancer treatment:** Pyridoindole derivatives have shown anti-cancer activity in various studies.
* **Neurological disorders:** Certain pyridoindole compounds have displayed activity as serotonin receptor modulators, which could be relevant for treating depression or anxiety.
* **Biological Probes:** The complex structure and reactive functional groups might make this compound suitable for:
* **Targeting specific proteins:** The chloroacetyl group could be used for selective labeling or conjugation to target specific proteins.
* **Studying biological processes:** Its unique chemical structure could provide insights into various biological processes, such as enzyme activity or receptor interactions.
**Important Note:** It is crucial to note that this compound's exact research significance depends heavily on the specific research context and the purpose of its synthesis. Further information about its synthesis, intended use, and the research group involved would be necessary to provide a more precise answer.
ID Source | ID |
---|---|
PubMed CID | 6545175 |
CHEMBL ID | 1352850 |
CHEBI ID | 93372 |
SCHEMBL ID | 21467741 |
Synonym |
---|
smr000539099 |
MLS001173269 , |
BRD-K78062244-001-05-7 |
BRD-K78062244-001-06-5 |
MLS002703085 |
methyl (3s)-2-(2-chloroacetyl)-1,1-dimethyl-4,9-dihydro-3h-pyrido[3,4-b]indole-3-carboxylate |
HMS2852J15 |
CHEMBL1352850 |
(3s)-2-(2-chloro-1-oxoethyl)-1,1-dimethyl-4,9-dihydro-3h-pyrido[3,4-b]indole-3-carboxylic acid methyl ester |
cid_6545175 |
bdbm64060 |
methyl (3s)-2-(2-chloranylethanoyl)-1,1-dimethyl-4,9-dihydro-3h-pyrido[3,4-b]indole-3-carboxylate |
(3s)-2-(2-chloroacetyl)-1,1-dimethyl-4,9-dihydro-3h-beta-carboline-3-carboxylic acid methyl ester |
AKOS030493583 |
CHEBI:93372 |
SCHEMBL21467741 |
Q27165077 |
Class | Description |
---|---|
harmala alkaloid | Any member of a class of naturally occurring alkaloids based on a 1-methyl-9H-beta-carboline skeleton. |
[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) |
---|---|---|---|---|---|---|---|
Nrf2 | Homo sapiens (human) | Potency | 7.9024 | 0.0920 | 8.2222 | 23.1093 | AID624171; AID651593 |
glp-1 receptor, partial | Homo sapiens (human) | Potency | 7.9433 | 0.0184 | 6.8060 | 14.1254 | AID624417 |
thioredoxin reductase | Rattus norvegicus (Norway rat) | Potency | 50.1187 | 0.1000 | 20.8793 | 79.4328 | AID588453 |
ATAD5 protein, partial | Homo sapiens (human) | Potency | 16.3535 | 0.0041 | 10.8903 | 31.5287 | AID504467 |
TDP1 protein | Homo sapiens (human) | Potency | 20.7329 | 0.0008 | 11.3822 | 44.6684 | AID686978; AID686979 |
thioredoxin glutathione reductase | Schistosoma mansoni | Potency | 31.6228 | 0.1000 | 22.9075 | 100.0000 | AID485364 |
Smad3 | Homo sapiens (human) | Potency | 11.2202 | 0.0052 | 7.8098 | 29.0929 | AID588855 |
67.9K protein | Vaccinia virus | Potency | 5.1256 | 0.0001 | 8.4406 | 100.0000 | AID720579; AID720580 |
IDH1 | Homo sapiens (human) | Potency | 0.9200 | 0.0052 | 10.8652 | 35.4813 | AID686970 |
NPC intracellular cholesterol transporter 1 precursor | Homo sapiens (human) | Potency | 6.3096 | 0.0126 | 2.4518 | 25.0177 | AID485313 |
ras-related protein Rab-9A | Homo sapiens (human) | Potency | 3.5481 | 0.0002 | 2.6215 | 31.4954 | AID485297 |
DNA polymerase iota isoform a (long) | Homo sapiens (human) | Potency | 100.0000 | 0.0501 | 27.0736 | 89.1251 | AID588590 |
geminin | Homo sapiens (human) | Potency | 12.4347 | 0.0046 | 11.3741 | 33.4983 | AID624296; AID624297 |
DNA dC->dU-editing enzyme APOBEC-3G isoform 1 | Homo sapiens (human) | Potency | 16.7647 | 0.0580 | 10.6949 | 26.6086 | AID602310; AID651813 |
DNA dC->dU-editing enzyme APOBEC-3F isoform a | Homo sapiens (human) | Potency | 15.7578 | 0.0259 | 11.2398 | 31.6228 | AID651815 |
Glycoprotein hormones alpha chain | Homo sapiens (human) | Potency | 1.0000 | 4.4668 | 8.3448 | 10.0000 | AID624291 |
Guanine nucleotide-binding protein G | Homo sapiens (human) | Potency | 11.2202 | 1.9953 | 25.5327 | 50.1187 | AID624287 |
[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) |
---|---|---|---|---|---|---|---|
Hsf1 protein | Mus musculus (house mouse) | EC50 (µMol) | 4.0760 | 0.1600 | 24.4900 | 236.5000 | AID2382 |
[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) |
---|---|---|---|---|---|---|---|
PAX8 | Homo sapiens (human) | AC50 | 1.2600 | 0.0488 | 5.4354 | 69.1700 | AID687027 |
[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) |
G protein activity | Guanine nucleotide-binding protein G | Homo sapiens (human) |
adenylate cyclase activator activity | Guanine nucleotide-binding protein G | 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) |
plasma membrane | Guanine nucleotide-binding protein G | 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. |
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. |
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. |
AID1745845 | Primary qHTS for Inhibitors of ATXN expression | |||
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 | |||
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] |