Tag: M.W=200-350

Altenbach, Robert J. published the artcileStructure-Activity Studies on a Series of a 2-Aminopyrimidine-Containing Histamine H4 Receptor Ligands, Recommanded Product: Ethyl 3-(4-iodophenyl)-3-oxopropanoate, the main research area is pyrimidine piperazinyl amino histamine H4 receptor ligand antinociceptive antiinflammatory.

A series of 2-aminopyrimidines, e.g. I (R1 = H, Me, OMe, NH2, Ph; R2 = H, Cl, I, NHMe, NMe2, Ph, 2-MeOC6H4, 1-naphthyl, 4-pyridyl, etc.), was synthesized as ligands of the histamine H4 receptor (H4R). Starting from a pyrimidine hit that was identified in an HTS campaign, SAR studies were carried out to optimize the potency, which led to compound I (R1 = H; R2 = t-Bu). This compound was further studied by systematically modifying the core pyrimidine moiety, the methylpiperazine at position 4, the NH2 at position 2, and positions 5 and 6 of the pyrimidine ring. The pyrimidine 6 position benefited the most from this optimization, especially in analogs in which the 6-tert-Bu was replaced with aromatic and secondary amine moieties. The highlight of the optimization campaign was compound I (R1 = H; R2 = 4-NCC6H4), which was potent in vitro and was active as an anti-inflammatory agent in an animal model and had antinociceptive activity in a pain model, which supports the potential of H4R antagonists in pain.

Journal of Medicinal Chemistry published new progress about Analgesics. 63131-30-6 belongs to class iodides-buliding-blocks, name is Ethyl 3-(4-iodophenyl)-3-oxopropanoate, and the molecular formula is C11H11IO3, Recommanded Product: Ethyl 3-(4-iodophenyl)-3-oxopropanoate.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Xie, Caixia published the artcileAn efficient route for the synthesis of N-(1H-benzo[d]imidazol-2-yl)benzamide derivatives promoted by CBr4 in one pot, Name: Ethyl 3-(4-iodophenyl)-3-oxopropanoate, the main research area is benzoimidazolyl benzamide preparation.

A metal-free one-pot method for the synthesis of N-(1H-benzo[d]imidazol-2-yl)benzamide derivatives such as I [R1 = Ph, 4-MeC6H4, 1-naphthyl, etc.; R2 = Me, Et, Ph] and N-(1H-imidazol-2-yl)benzamide derivatives II [R3 = 4-ClC6H4, 4-MeOC6H4, 4-CF3C6H4, etc.; R4 = Et, Me] was proposed mediated by CBr4. The reaction went through ring formation and opening processes with only two protons leaving and the thermodynamically favorable products were selectively formed in moderate to good yields. Easily accessible starting materials, simple operations and high atom economy made this strategy a potential and useful method in organic and pharmaceutical chem.

Tetrahedron published new progress about Atom economy. 63131-30-6 belongs to class iodides-buliding-blocks, name is Ethyl 3-(4-iodophenyl)-3-oxopropanoate, and the molecular formula is C11H11IO3, Name: Ethyl 3-(4-iodophenyl)-3-oxopropanoate.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Song, Zi-Long published the artcileSynthesis of Dithiolethiones and Identification of Potential Neuroprotective Agents via Activation of Nrf2-Driven Antioxidant Enzymes, SDS of cas: 63131-30-6, the main research area is dithiolethione preparation neuroprotective antioxidant; Nrf2 activation; PC12 cells; antioxidant genes; dithiolethiones; oxidative stress.

Oxidative stress is implicated in the pathogenesis of a wide variety of neurodegenerative disorders, and accordingly, dietary supplement of exogenous antioxidants or/and upregulation of the endogenous antioxidant defense system are promising for therapeutic intervention or chemoprevention of neurodegenerative diseases. Nrf2, a master regulator of the cellular antioxidant machinery, cardinally participates in the transcription of cytoprotective genes against oxidative/electrophilic stresses. Herein, we report the synthesis of 59 structurally diverse dithiolethiones and evaluation of their neuroprotection against 6-hydroxydopamine- or H2O2-induced oxidative damages in PC12 cells, a neuron-like rat pheochromocytoma cell line. Initial screening identified compounds I (X = F, or Cl) having low cytotoxicity but conferring remarkable protection on PC12 cells from oxidative-mediated damages. Further studies demonstrated that both compounds upregulated a battery of antioxidant genes as well as corresponding genes’ products. Significantly, silence of Nrf2 expression abolishes cytoprotection of I (X = F, or Cl), indicating targeting Nrf2 activation is pivotal for their cellular functions. Taken together, the two lead compounds discovered here with potent neuroprotective functions against oxidative stress via Nrf2 activation merit further development as therapeutic or chemopreventive candidates for neurodegenerative disorders.

Journal of Agricultural and Food Chemistry published new progress about Antioxidants. 63131-30-6 belongs to class iodides-buliding-blocks, name is Ethyl 3-(4-iodophenyl)-3-oxopropanoate, and the molecular formula is C11H11IO3, SDS of cas: 63131-30-6.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Leung, Suet C. published the artcileIdentification, Design and Biological Evaluation of Heterocyclic Quinolones Targeting Plasmodium falciparum Type II NADH:Quinone Oxidoreductase (PfNDH2), Application of Ethyl 3-(4-iodophenyl)-3-oxopropanoate, the main research area is quinolone derivative preparation antimalarial Plasmodium NADH quinone oxidoreductase SAR.

Following a program undertaken to identify hit compounds against NADH:ubiquinone oxidoreductase (PfNDH2), a novel enzyme target within the malaria parasite Plasmodium falciparum, hit to lead optimization led to identification of CK-2-68, a mol. suitable for further development. To reduce ClogP and improve solubility of CK-2-68 incorporation of a variety of heterocycles, within the side chain of the quinolone core, was carried out, and this approach led to a lead compound SL-2-25 (I). I has IC50s in the nanomolar range vs. both the enzyme and whole cell P. falciparum (IC50 = 15 nM PfNDH2; IC50 = 54 nM (3D7 strain of P. falciparum)) with notable oral activity of ED50/ED90 of 1.87/4.72 mg/kg vs. Plasmodium berghei (NS Strain) in a murine model of malaria when formulated as a phosphate salt. Analogs in this series also demonstrate nanomolar activity against the bc1 complex of P. falciparum providing the potential added benefit of a dual mechanism of action. The potent oral activity of 2-pyridyl quinolones underlines the potential of this template for further lead optimization studies.

Journal of Medicinal Chemistry published new progress about Antimalarials. 63131-30-6 belongs to class iodides-buliding-blocks, name is Ethyl 3-(4-iodophenyl)-3-oxopropanoate, and the molecular formula is C11H11IO3, Application of Ethyl 3-(4-iodophenyl)-3-oxopropanoate.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Medda, Federico published the artcileNovel Cambinol Analogs as Sirtuin Inhibitors: Synthesis, Biological Evaluation, and Rationalization of Activity, Safety of Ethyl 3-(4-iodophenyl)-3-oxopropanoate, the main research area is cambinol analog preparation sirtuin inhibitor antitumor structure.

The tenovins and cambinol are two classes of sirtuin inhibitor that exhibit antitumor activity in preclin. models. This report describes modifications to the core structure of cambinol, in particular by incorporation of substituents at the N1-position, which lead to increased potency and modified selectivity. These improvements have been rationalized using mol. modeling techniques. The expected functional selectivity in cells was also observed for both a SIRT1 and a SIRT2 selective analog.

Journal of Medicinal Chemistry published new progress about Antitumor agents. 63131-30-6 belongs to class iodides-buliding-blocks, name is Ethyl 3-(4-iodophenyl)-3-oxopropanoate, and the molecular formula is C11H11IO3, Safety of Ethyl 3-(4-iodophenyl)-3-oxopropanoate.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Hu, Huiyong published the artcileDiscovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors, SDS of cas: 1260665-99-3, the main research area is preparation azaindazole pan Pim inhibitor antitumor neoplasm; crystal structure; Fragment based screen; Kinase inhibitor; Lead optimization; Pim kinases; Screening; Structure based drug design.

Pim kinase inhibitors are promising cancer therapeutics. Pim-2, among the three Pim isoforms, plays a critical role in multiple myeloma yet inhibition of Pim-2 is challenging due to its high affinity for ATP. A cocrystal structure of a screening hit I bound to Pim-1 kinase revealed the key binding interactions of its indazole core within the ATP binding site. Screening of analogous core fragments afforded 1H-pyrazolo[3,4-c]pyridine (6-azaindazole) as a core for the development of pan-Pim inhibitors. Fragment and structure based drug design led to identification of the series with picomolar biochem. potency against all three Pim isoforms. Desirable cellular potency was also achieved.

Bioorganic & Medicinal Chemistry Letters published new progress about Antitumor agents. 1260665-99-3 belongs to class iodides-buliding-blocks, name is 3-Bromo-2-fluoro-6-iodopyridine, and the molecular formula is C5H2BrFIN, SDS of cas: 1260665-99-3.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Jiang, Wenhao published the artcileEfficient P-Chiral Biaryl Bisphosphorus Ligands for Palladium-Catalyzed Asymmetric Hydrogenation, Recommanded Product: Ethyl 3-(4-iodophenyl)-3-oxopropanoate, the main research area is crystal structure benzooxaphosphole palladium preparation catalyst asym hydrogenation ketocarboxylate; mol structure benzooxaphosphole palladium preparation catalyst asym hydrogenation ketocarboxylate.

Five structurally novel P-chiral bis(benzooxaphosphole) ligands (BABIBOPs) are developed, providing high efficiency for the 1st time in Pd-catalyzed asym. hydrogenation of β-aryl and β-alkyl substituted β-keto esters. With a palladium BABIBOP catalyst, chiral β-hydroxyl carboxylic esters are formed in excellent enantioselectivities (up to>99% ee) and yields at catalyst loading as low as 0.01 mol%.

Chinese Journal of Chemistry published new progress about Crystal structure. 63131-30-6 belongs to class iodides-buliding-blocks, name is Ethyl 3-(4-iodophenyl)-3-oxopropanoate, and the molecular formula is C11H11IO3, Recommanded Product: Ethyl 3-(4-iodophenyl)-3-oxopropanoate.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Hylsova, Michaela published the artcileExplicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines, Product Details of C11H11IO3, the main research area is pyrazolo pyrimidine derivative preparation CDK2 inhibitor structure solvent; ATP-competitive type I inhibitors; Cyclin-dependent kinase 2; Molecular dynamics; Protein-ligand binding; Pyrazolo[1,5-a]pyrimidine; Quantum mechanical scoring; Water thermodynamics; X-ray crystal structure.

We present comprehensive testing of solvent representation in quantum mechanics (QM)-based scoring of protein-ligand affinities. To this aim, we prepared 21 new inhibitors of cyclin-dependent kinase 2 (CDK2) with the pyrazolo[1,5-a]pyrimidine core, whose activities spanned three orders of magnitude. The crystal structure of a potent inhibitor bound to the active CDK2/cyclin A complex revealed that the biphenyl substituent at position 5 of the pyrazolo[1,5-a]pyrimidine scaffold was located in a previously unexplored pocket and that six water mols. resided in the active site. Using mol. dynamics, protein-ligand interactions and active-site water H-bond networks as well as thermodn. were probed. Thereafter, all the inhibitors were scored by the QM approach utilizing the COSMO implicit solvent model. Such a standard treatment failed to produce a correlation with the experiment (R2 = 0.49). However, the addition of the active-site waters resulted in significant improvement (R2 = 0.68). The activities of the compounds could thus be interpreted by taking into account their specific noncovalent interactions with CDK2 and the active-site waters. In summary, using a combination of several exptl. and theor. approaches we demonstrate that the inclusion of explicit solvent effects enhance QM/COSMO scoring to produce a reliable structure-activity relationship with phys. insights. More generally, this approach is envisioned to contribute to increased accuracy of the computational design of novel inhibitors.

European Journal of Medicinal Chemistry published new progress about Crystal structure. 63131-30-6 belongs to class iodides-buliding-blocks, name is Ethyl 3-(4-iodophenyl)-3-oxopropanoate, and the molecular formula is C11H11IO3, Product Details of C11H11IO3.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Ludwig, Jacob R. published the artcileIron(III)-catalysed carbonyl-olefin metathesis, COA of Formula: C11H11IO3, the main research area is cycloalkane preparation iron catalyzed carbonyl olefin metathesis.

The olefin metathesis reaction of two unsaturated substrates is one of the most powerful carbon-carbon-bond-forming reactions in organic chem. Specifically, the catalytic olefin metathesis reaction has led to profound developments in the synthesis of mols. relevant to the petroleum, materials, agricultural and pharmaceutical industries. These reactions are characterized by their use of discrete metal alkylidene catalysts that operate via a well-established mechanism. While the corresponding carbonyl-olefin metathesis reaction can also be used to construct carbon-carbon bonds, currently available methods are scarce and severely hampered by either harsh reaction conditions or the required use of stoichiometric transition metals as reagents. To date, no general protocol for catalytic carbonyl-olefin metathesis has been reported. Here we demonstrate a catalytic carbonyl-olefin ring-closing metathesis reaction that uses iron, an Earth-abundant and environmentally benign transition metal, as a catalyst. This transformation accommodates a variety of substrates and is distinguished by its operational simplicity, mild reaction conditions, high functional-group tolerance, and amenability to gram-scale synthesis. We anticipate that these characteristics, coupled with the efficiency of this reaction, will allow for further advances in areas that have historically been enhanced by olefin metathesis.

Nature (London, United Kingdom) published new progress about Activation enthalpy. 63131-30-6 belongs to class iodides-buliding-blocks, name is Ethyl 3-(4-iodophenyl)-3-oxopropanoate, and the molecular formula is C11H11IO3, COA of Formula: C11H11IO3.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com

Wu, Qiuyue published the artcileSulfur-controlled and rhodium-catalyzed formal (3 + 3) transannulation of thioacyl carbenes with alk-2-enals and mechanistic insights, Product Details of C11H11IO3, the main research area is dihydrothiopyranone preparation; thiadiazole alkenal preparation denitrogenative transannulation rhodium catalyst.

A rhodium-catalyzed denitrogenative formal (3+3) transannulation of 1,2,3-thiadiazoles I (Ar = Ph, 2H-1,3-benzodioxol-5-yl, furan-2-yl, etc.) with alk-2-enals R3C(R2)=C(R1)CHO [R1 = H, Me; R2 = H, Me, 4-methoxyphenyl, cyclohexyl, etc.; R3 = H, Me,4-methylpent-3-en-1-yl; R2R3 = -(CH2)4-, -(CH2)6-, -(CH2)12-, etc.] is achieved, producing 2,3-dihydrothiopyran-4-ones II in moderate to excellent yields. An inverse KIE of 0.49 is obtained, suggesting the reversibility of the oxidative addition of thioacyl Rh(I) carbenes to alk-2-enals. The late-stage structural modifications of steroid compounds III are realized. Moreover, this study shows that thioacyl carbenes have different reactivities to those of α-oxo and α-imino carbenes, and highlight the importance of heteroatoms in deciding the reactivities of heterovinyl carbenes.

Organic & Biomolecular Chemistry published new progress about Cyclization ((3+3)). 63131-30-6 belongs to class iodides-buliding-blocks, name is Ethyl 3-(4-iodophenyl)-3-oxopropanoate, and the molecular formula is C11H11IO3, Product Details of C11H11IO3.

Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com