Page last updated: 2024-12-10

1-methyl-4-[2-oxo-2-(N-(phenylmethyl)anilino)ethyl]-5-pyrrolo[3,2-b]pyrrolecarboxylic acid propan-2-yl ester

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

The chemical name you provided, 1-methyl-4-[2-oxo-2-(N-(phenylmethyl)anilino)ethyl]-5-pyrrolo[3,2-b]pyrrolecarboxylic acid propan-2-yl ester, is a mouthful! Let's break it down and understand its significance:

**Understanding the Structure:**

* **1-methyl-4-[2-oxo-2-(N-(phenylmethyl)anilino)ethyl]-5-pyrrolo[3,2-b]pyrrolecarboxylic acid:** This part describes the core molecule. It's a complex organic compound with a pyrrolo[3,2-b]pyrrole ring system (a fused ring structure) and a carboxylic acid group attached.
* **propan-2-yl ester:** This is the ester group attached to the carboxylic acid. A propan-2-yl (isopropyl) group is attached to the oxygen of the carboxylic acid.

**Why is it important for research?**

The exact compound you mentioned may not be widely known or studied. However, compounds with similar structures are often investigated for their potential pharmaceutical properties. Here's why:

* **Potential Biological Activity:** Compounds with pyrrolo[3,2-b]pyrrole ring systems are known to exhibit diverse biological activities, including:
* **Anti-cancer properties:** They can interfere with the growth and spread of cancer cells.
* **Anti-inflammatory activity:** They can suppress inflammation and its associated symptoms.
* **Antimicrobial activity:** They can inhibit the growth of bacteria, viruses, or fungi.
* **Drug Development:** Researchers often investigate the structure-activity relationship (SAR) of compounds. This means changing the molecular structure of a compound to see how it affects its biological activity. By making small changes to the molecule, scientists can improve its potency, selectivity, or pharmacokinetic properties, making it more suitable for drug development.

**What Researchers Might Investigate:**

Based on the structure, researchers might investigate:

* **Anti-cancer activity:** The pyrrolo[3,2-b]pyrrole ring system is known to have anti-cancer properties. The specific substitutions on the molecule might influence its effectiveness against specific cancer types.
* **Anti-inflammatory activity:** The amide group (N-(phenylmethyl)anilino) could be linked to anti-inflammatory properties.
* **Metabolic stability:** The isopropyl ester might influence the compound's breakdown and absorption in the body.

**It's important to note:** This specific compound may not have been specifically studied or have proven applications. It's likely that researchers would investigate its properties if they were trying to design a drug with a specific target and profile.

**To get more specific information:**

* **Look for publications:** Search online databases (like PubMed) for research articles mentioning this specific compound or its structure.
* **Contact researchers:** Reach out to researchers working in the field of medicinal chemistry or drug discovery, especially those focusing on pyrrolo[3,2-b]pyrrole compounds.

By understanding the structure and potential biological activities, you can get a better grasp of why this compound might be of interest to researchers.

Cross-References

ID SourceID
PubMed CID3231931
CHEMBL ID1338882
CHEBI ID115641

Synonyms (11)

Synonym
HMS1693F11
1-[(benzyl-phenyl-carbamoyl)-methyl]-4-methyl-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid isopropyl ester
MLS000559394
smr000173731
CHEBI:115641
propan-2-yl 4-[2-(n-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
AKOS000754297
HMS2535G12
CHEMBL1338882
Q27197984
1-methyl-4-[2-oxo-2-(n-(phenylmethyl)anilino)ethyl]-5-pyrrolo[3,2-b]pyrrolecarboxylic acid propan-2-yl ester
[information is derived through text-mining from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Drug Classes (2)

ClassDescription
tertiary carboxamideA carboxamide resulting from the formal condensation of a carboxylic acid with a secondary amine; formula RC(=O)NHR(1)R(2).
isopropyl esterAny carboxylic ester resulting from the formal condensation of a carboxylic acid with the hydroxy group of propan-2-ol.
[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 (22)

Potency Measurements

ProteinTaxonomyMeasurementAverage (µ)Min (ref.)Avg (ref.)Max (ref.)Bioassay(s)
Chain A, TYROSYL-DNA PHOSPHODIESTERASEHomo sapiens (human)Potency12.58930.004023.8416100.0000AID485290
Chain A, JmjC domain-containing histone demethylation protein 3AHomo sapiens (human)Potency17.78280.631035.7641100.0000AID504339
Chain A, 2-oxoglutarate OxygenaseHomo sapiens (human)Potency35.48130.177814.390939.8107AID2147
glp-1 receptor, partialHomo sapiens (human)Potency11.22020.01846.806014.1254AID624417
ClpPBacillus subtilisPotency28.18381.995322.673039.8107AID651965
TDP1 proteinHomo sapiens (human)Potency22.72650.000811.382244.6684AID686978; AID686979
Microtubule-associated protein tauHomo sapiens (human)Potency14.12540.180013.557439.8107AID1460
Smad3Homo sapiens (human)Potency35.48130.00527.809829.0929AID588855
apical membrane antigen 1, AMA1Plasmodium falciparum 3D7Potency28.18380.707912.194339.8107AID720542
aldehyde dehydrogenase 1 family, member A1Homo sapiens (human)Potency39.81070.011212.4002100.0000AID1030
nonstructural protein 1Influenza A virus (A/WSN/1933(H1N1))Potency11.22020.28189.721235.4813AID2326
67.9K proteinVaccinia virusPotency28.18380.00018.4406100.0000AID720579
bromodomain adjacent to zinc finger domain 2BHomo sapiens (human)Potency25.11890.707936.904389.1251AID504333
euchromatic histone-lysine N-methyltransferase 2Homo sapiens (human)Potency25.11890.035520.977089.1251AID504332
chromobox protein homolog 1Homo sapiens (human)Potency22.38720.006026.168889.1251AID540317
nuclear factor erythroid 2-related factor 2 isoform 2Homo sapiens (human)Potency3.26430.00419.984825.9290AID504444
huntingtin isoform 2Homo sapiens (human)Potency15.84890.000618.41981,122.0200AID1688
DNA polymerase betaHomo sapiens (human)Potency3.54810.022421.010289.1251AID485314
nuclear receptor ROR-gamma isoform 1Mus musculus (house mouse)Potency21.16990.00798.23321,122.0200AID2546; AID2551
gemininHomo sapiens (human)Potency18.35640.004611.374133.4983AID624296; AID624297
survival motor neuron protein isoform dHomo sapiens (human)Potency35.48130.125912.234435.4813AID1458
lamin isoform A-delta10Homo sapiens (human)Potency11.22020.891312.067628.1838AID1487
[prepared from compound, protein, and bioassay information from National Library of Medicine (NLM), extracted Dec-2023]

Bioassays (15)

Assay IDTitleYearJournalArticle
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.
AID651635Viability Counterscreen for Primary 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.
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.
AID1745845Primary qHTS for Inhibitors of ATXN expression
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.
AID588519A screen for compounds that inhibit viral RNA polymerase binding and polymerization activities2011Antiviral research, Sep, Volume: 91, Issue:3
High-throughput screening identification of poliovirus RNA-dependent RNA polymerase inhibitors.
AID540299A screen for compounds that inhibit the MenB enzyme of Mycobacterium tuberculosis2010Bioorganic & medicinal chemistry letters, Nov-01, Volume: 20, Issue:21
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.
[information is prepared from bioassay data collected from National Library of Medicine (NLM), extracted Dec-2023]

Research

Studies (7)

TimeframeStudies, This Drug (%)All Drugs %
pre-19900 (0.00)18.7374
1990's0 (0.00)18.2507
2000's1 (14.29)29.6817
2010's5 (71.43)24.3611
2020's1 (14.29)2.80
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]

Market Indicators

Research Demand Index: 12.20

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 Index12.20 (24.57)
Research Supply Index2.08 (2.92)
Research Growth Index4.28 (4.65)
Search Engine Demand Index0.00 (26.88)
Search Engine Supply Index0.00 (0.95)

This Compound (12.20)

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%
Other7 (100.00%)84.16%
[information is prepared from research data collected from National Library of Medicine (NLM), extracted Dec-2023]