2-(2-furanyl)-4-mercapto-3-(4-methylphenyl)-6-oxo-1,2-dihydropyrimidine-5-carbonitrile is a complex organic molecule with a rather long and specific chemical name. Its importance lies in its potential applications in various research areas, particularly in medicinal chemistry and pharmaceutical research.
Here's a breakdown:
**Structure and Properties:**
* **Pyrimidine core:** The molecule is built around a pyrimidine ring system, which is a common structural motif found in many biologically active compounds, including DNA and RNA.
* **Substituents:** The pyrimidine ring is adorned with various substituents:
* **2-furanyl:** A furan ring attached at position 2. Furans are known for their aromatic properties and potential biological activity.
* **4-mercapto:** A sulfur-containing group (mercapto) at position 4. These groups often contribute to the molecule's ability to bind to specific targets.
* **3-(4-methylphenyl):** A phenyl ring (benzene ring) with a methyl group attached at position 4, connected at position 3 on the pyrimidine ring. These substituents are important for modifying the molecule's shape and potential interactions with biological systems.
* **6-oxo:** A carbonyl group (C=O) at position 6. Carbonyl groups often contribute to the molecule's polarity and hydrogen bonding capabilities.
* **5-carbonitrile:** A nitrile group (C≡N) at position 5. Nitriles are often used in organic synthesis and can contribute to the molecule's reactivity.
**Importance in Research:**
* **Potential medicinal applications:** The specific combination of functional groups within this molecule could lead to interesting biological activity. This molecule might exhibit properties that are relevant to a variety of disease targets, such as:
* **Anti-cancer:** The presence of the mercapto group could potentially lead to cytotoxic activity, inhibiting the growth of cancer cells.
* **Anti-inflammatory:** The structure might allow for interactions with inflammatory pathways, potentially leading to anti-inflammatory properties.
* **Anti-bacterial/anti-viral:** The furan ring and other substituents might exhibit antimicrobial properties.
* **Other therapeutic applications:** Further research could reveal other potential uses in various areas of medicine.
* **Pharmaceutical development:** Researchers might use this molecule as a starting point for developing new drugs by synthesizing analogues with slight modifications to its structure. These modifications could lead to improved pharmacological properties, such as increased potency, selectivity, or bioavailability.
* **Chemical biology and drug discovery:** The molecule can serve as a valuable tool for understanding the structure-activity relationships of pyrimidine-based compounds and exploring their potential as drug candidates.
**Key Points:**
* The specific structure of 2-(2-furanyl)-4-mercapto-3-(4-methylphenyl)-6-oxo-1,2-dihydropyrimidine-5-carbonitrile suggests potential biological activity.
* Its research significance lies in its potential applications in medicinal chemistry, drug discovery, and chemical biology.
* Further research is needed to fully understand its biological properties and explore its potential therapeutic uses.
Remember, this molecule is just one example within a vast landscape of organic compounds with potential pharmaceutical applications. The world of drug discovery is a complex and exciting field where researchers constantly strive to identify and develop new molecules with the power to treat diseases and improve human health.
ID Source | ID |
---|---|
PubMed CID | 4648501 |
CHEMBL ID | 1526219 |
CHEBI ID | 104950 |
Synonym |
---|
MLS000624573 |
smr000323527 |
CHEBI:104950 |
AKOS002218808 |
2-(furan-2-yl)-3-(4-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile |
STK950101 |
2-(furan-2-yl)-1-(4-methylphenyl)-4-oxo-6-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carbonitrile |
2-(furan-2-yl)-6-mercapto-4-oxo-1-(p-tolyl)-1,2,3,4-tetrahydropyrimidine-5-carbonitrile |
F1762-0056 |
AKOS016128986 |
CHEMBL1526219 |
Q27182619 |
2-(2-furanyl)-4-mercapto-3-(4-methylphenyl)-6-oxo-1,2-dihydropyrimidine-5-carbonitrile |
sr-01000014944 |
SR-01000014944-1 |
Class | Description |
---|---|
toluenes | Any member of the class of benzenes that is a substituted benzene in which the substituents include one (and only one) methyl group. |
[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 | 2.5119 | 0.0447 | 17.8581 | 100.0000 | AID485294 |
Chain A, Putative fructose-1,6-bisphosphate aldolase | Giardia intestinalis | Potency | 15.8114 | 0.1409 | 11.1940 | 39.8107 | AID2451 |
Luciferase | Photinus pyralis (common eastern firefly) | Potency | 37.9330 | 0.0072 | 15.7588 | 89.3584 | AID588342 |
thioredoxin reductase | Rattus norvegicus (Norway rat) | Potency | 3.9811 | 0.1000 | 20.8793 | 79.4328 | AID588453 |
TDP1 protein | Homo sapiens (human) | Potency | 20.7329 | 0.0008 | 11.3822 | 44.6684 | AID686978; AID686979 |
Microtubule-associated protein tau | Homo sapiens (human) | Potency | 25.2855 | 0.1800 | 13.5574 | 39.8107 | AID1460; AID1468 |
Smad3 | Homo sapiens (human) | Potency | 35.4813 | 0.0052 | 7.8098 | 29.0929 | AID588855 |
apical membrane antigen 1, AMA1 | Plasmodium falciparum 3D7 | Potency | 22.3872 | 0.7079 | 12.1943 | 39.8107 | AID720542 |
aldehyde dehydrogenase 1 family, member A1 | Homo sapiens (human) | Potency | 35.4813 | 0.0112 | 12.4002 | 100.0000 | AID1030 |
regulator of G-protein signaling 4 | Homo sapiens (human) | Potency | 79.4328 | 0.5318 | 15.4358 | 37.6858 | AID504845 |
euchromatic histone-lysine N-methyltransferase 2 | Homo sapiens (human) | Potency | 28.1838 | 0.0355 | 20.9770 | 89.1251 | AID504332 |
lysosomal alpha-glucosidase preproprotein | Homo sapiens (human) | Potency | 50.1187 | 0.0366 | 19.6376 | 50.1187 | AID1466; AID2242 |
vitamin D3 receptor isoform VDRA | Homo sapiens (human) | Potency | 39.8107 | 0.3548 | 28.0659 | 89.1251 | AID504847 |
nuclear receptor ROR-gamma isoform 1 | Mus musculus (house mouse) | Potency | 15.8489 | 0.0079 | 8.2332 | 1,122.0200 | AID2551 |
Neuronal acetylcholine receptor subunit alpha-4 | Rattus norvegicus (Norway rat) | Potency | 50.1187 | 3.5481 | 18.0395 | 35.4813 | AID1466 |
Neuronal acetylcholine receptor subunit beta-2 | Rattus norvegicus (Norway rat) | Potency | 50.1187 | 3.5481 | 18.0395 | 35.4813 | AID1466 |
Guanine nucleotide-binding protein G | Homo sapiens (human) | Potency | 2.5119 | 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) |
---|---|---|---|---|---|---|---|
glycogen synthase kinase-3 alpha | Homo sapiens (human) | AC50 | 300.0000 | 0.0135 | 29.7434 | 171.7000 | AID463203 |
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023] |
Process | via Protein(s) | Taxonomy |
---|---|---|
negative regulation of inflammatory response to antigenic stimulus | Guanine nucleotide-binding protein G | Homo sapiens (human) |
renal water homeostasis | Guanine nucleotide-binding protein G | Homo sapiens (human) |
G protein-coupled receptor signaling pathway | Guanine nucleotide-binding protein G | Homo sapiens (human) |
regulation of insulin secretion | Guanine nucleotide-binding protein G | Homo sapiens (human) |
cellular response to glucagon stimulus | 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 |
---|---|---|
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 |
---|---|---|
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 |
---|---|---|---|---|
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. |
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. |
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. |
AID1745845 | 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] |