Day: April 12, 2022

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 1-(Bis(4-chlorophenyl)methyl)piperazine, is researched, Molecular C17H18Cl2N2, CAS is 27469-61-0, about Structure-activity relationships of glutathione peroxidase 4 inhibitor warheads, the main research direction is ML162 benzhydrylpiperazine propiolamide nitrile oxide synthesis SAR GPX4 ferroptosis.Computed Properties of C17H18Cl2N2.

Direct inhibition of GPX4 requires covalent modification of the active-site selenocysteine. While phenotypic screening has revealed that activated alkyl chlorides and masked nitrile-oxides can inhibit GPX4 covalently, a systematic assessment of potential electrophilic warheads with the capacity to inhibit cellular GPX4 has been lacking. Here we survey more than 25 electrophilic warheads across several distinct GPX4-targeting scaffolds. Surprisingly, we find that electrophiles with attenuated reactivity compared to chloroacetamides are unable to target GPX4. The highly reactive propiolamide warheads we uncover in this study highlight the potential need for masking strategies similar to those we have described for nitrile-oxide-based GPX4 inhibitors. Finally, our observations that there are spatial requirements between warhead and scaffold for achieving optimal GPX4 targeting and that certain low-mol.-weight analogs inhibit GPX4 with selectivity suggest that rational design of GPX4 inhibitors may be a productive approach. The generation of ligand-bound crystal structures to facilitate such studies should therefore be prioritized by the field.

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Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

Product Details of 27469-61-0. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: 1-(Bis(4-chlorophenyl)methyl)piperazine, is researched, Molecular C17H18Cl2N2, CAS is 27469-61-0, about Synthesis and in-vitro study of novel (Z)-1-benzhydryl-4-cinnamylpiperazine derivatives as potential anticancer agents. Author is Shivaprakash, S.; Kiran, K. R.; Diwakar, Latha; Reddy, G. Chandrasekara.

A series of novel (Z)-1-benzhydryl-4-cinnamylpiperazines I [R1 = R2 = Ph, 4-ClC6H4, 4-MeC6H4, 4-FC6H4; R1 = Ph, R2 = 4-ClC6H4, 4-BrC6H4; R3 = Ph, 4-MeOC6H4, 3,5-(MeO)2C6H3, piperonyl, etc.] was synthesized in six steps starting from the corresponding benzophenones R1COR2. The final step was Wittig condensation of the appropriate benzyltriphenylphosphonium halides R3CH2P+Ph3 X- (X = Cl, Br) with 1-benzhydryl-4-(formylmethyl)piperazines, which afforded pure (Z)-1-benzhydryl-4-cinnamylpiperazines I. The anticancer potential (MTT assay) of the synthesized compounds was tested against human cervical cancer (HeLa) and murine microglial (BV-2) cell lines. The compound I (R1 = R2 = 4-FC6H4; R3 = Ph) (cis-flunarizine) exhibited exceptionally superior activity against both HeLa and BV-2 cell lines with IC50 value of 13.23±3.51 μM and 23.1±4.12 μM, resp. Hence, this compound may be considered as a potential lead mol. for further development.

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Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Quenching studies of a gold-silver alloy》. Authors are Kloske, R.; Kauffman, J. W..The article about the compound:1,3,5,7-Tetramethyl-6-phenyl-2,4,8-trioxa-6-phosphaadamantanecas:97739-46-3,SMILESS:CC1(C2)OC(C3)(C)OC2(C)OC3(C)P1C4=CC=CC=C4).SDS of cas: 97739-46-3. Through the article, more information about this compound (cas:97739-46-3) is conveyed.

The elec. resistance of Au 1.2 at. % Ag samples was measured after quenching at 500-950°. The resulting increase in resistivity immediately after the quench, ΔρQ, is described by the relation ΔρQ = A exp( – Efa÷kTQ), where A is ( 7.6 ± 1.3) × 10 -4 ohm-cm.; Efa, the apparent formation energy equals (1.01 ± 0.03) e.v. From the exptl. limits of error for the formation energy in pure Au, an upper limit of 0.1 e.v. was established for the binding energy between lattice vacancies and the solute atoms. The recovery of quenched-in resistivity was determined during annealing at 50-84° following a quench from 700°. The slope intersection method gave an activation energy of 0.85 ± 0.05 e.v. for the recovery of the quenched-in resistivity. The extra resistivity increased upon annealing by 8% and then annealed at a rate 30% to 40% less than that which has been observed for pure Au. The recovery behavior was interpreted in terms of vacancy-impurity complexes. A corresponding binding energy of 0.05 e.v. was obtained.

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Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 1,3,5,7-Tetramethyl-6-phenyl-2,4,8-trioxa-6-phosphaadamantane( cas:97739-46-3 ) is researched.Safety of 1,3,5,7-Tetramethyl-6-phenyl-2,4,8-trioxa-6-phosphaadamantane.Le, Christine M.; Hou, Xiao; Sperger, Theresa; Schoenebeck, Franziska; Lautens, Mark published the article 《An Exclusively trans-Selective Chlorocarbamoylation of Alkynes Enabled by a Palladium/Phosphaadamantane Catalyst》 about this compound( cas:97739-46-3 ) in Angewandte Chemie, International Edition. Keywords: stereoselective synthesis chloromethyleneoxindole; oxindole chloromethylene stereoselective synthesis; palladium phosphaadamantane catalyst chlorocarbamoylation alkyne; chlorocarbamoylation; cyclization; homogenous catalysis; palladium; phosphaadamantane. Let’s learn more about this compound (cas:97739-46-3).

Pharmaceutically relevant methylene oxindoles are synthesized by a palladium(0)-catalyzed intramol. chlorocarbamoylation reaction of alkynes. A relatively underexplored class of caged phosphine ligands is uniquely suited for this transformation, enabling high levels of reactivity and exquisite trans selectivity. E.g., in presence of Pd2(dba)3 and 1,3,5,7-tetramethyl-2,4,6-trioxa-8-phenyl-6-phosphaadamantane in toluene, intramol. chlorocarbamoylation of 2-TIPSCCC6H4NBnCOCl gave 96% 3-(chloromethylene)oxindole derivative (E)-I. This report entails the first transition-metal-catalyzed atom-economic addition of a carbamoyl chloride across an alkyne.

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Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: Ethyl indoline-2-carboxylate, is researched, Molecular C11H13NO2, CAS is 50501-07-0, about Synthesis of Azoles Condensed with, or Linked to, Nitroxides, the main research direction is nitroxide pyrrole pyrazole triazole pyridine indole radical preparation.Name: Ethyl indoline-2-carboxylate.

Nitroxides connected to indoles, tetrazoles or 1,3,4-oxadiazoles were synthesized by conventional and microwave-assisted cyclization reactions. New approaches to pyrrole-, pyrazole-, and triazole-annulated nitroxides are described. The authors showed that a Diels-Alder reaction of a N-tert-butoxycarbonyl derivative of (4,4,6,6-tetramethyl-2,4,6,7-tetrahydro-5H-pyrrolo[3,4-c]pyridin-5-yl)oxidanyl gave polycyclic scaffolds condensed with a six-membered nitroxide. The synthesis of the target compounds was achieved using as starting materials 3-cyano-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy radical, 4-cyano-3,6-dihydro-2,2,6,6-tetramethyl-1(2H)-pyridinyloxy radical, 4-cyano-2,2,6,6-tetramethyl-1-piperidinyloxy radical (TEMPO derivative), 3-formyl-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy radical and similar nitroxide radical derivatives The title compounds thus formed included triazole-nitroxide radical derivatives, benzotriazole-nitroxide radical derivatives, pyrrole-nitroxide radical derivatives, indole-nitroxide radical derivatives and related substances.

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Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

HPLC of Formula: 97739-46-3. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 1,3,5,7-Tetramethyl-6-phenyl-2,4,8-trioxa-6-phosphaadamantane, is researched, Molecular C16H21O3P, CAS is 97739-46-3, about Highly regioselective rhodium-catalyzed hydroformylation of unsaturated esters: The first practical method for quaternary selective carbonylation. Author is Clarke, Matthew L.; Roff, Geoffrey J..

Highly regioselective hydroformylation of unsaturated esters can be achieved when a highly reactive, ligand-modified, rhodium catalyst is employed near ambient temperatures (15-50°C) and pressures over 30 bar. The use of 1,3,5,7-tetramethyl-2,4,8-trioxa-6-phosphaadamantane shows distinct advantages over other commonly applied phosphanes in terms of reaction rate, and regio- and chemoselectivity. Hydroformylation of a range 1,1-di-, and 1,1,2-trisubstituted unsaturated esters yields quaternary aldehydes that are forbidden products according to Keulemans Rule. The aldehydes can be reductively aminated with mol. hydrogen to give β-amino acid esters in high yield. The overall green chem. process involves converting terminal alkynes into unusual β-amino acid esters with only water generated as an essential byproduct. This catalytic system has also been applied to the hydroformylation of simple 1,2-disubstituted unsaturated esters, which were hydroformylated with excellent α-selectivity and good chemoselectivity.

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Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

Okamoto, Akimitsu; Nakamura, Takashi; Yoshida, Kohzo; Nakatani, Kazuhiko; Saito, Isao published the article 《Site-Selective DNA Alkylation of GG Steps by Naphthaldiimide Derivatives Possessing Enantiomeric Epoxide》. Keywords: DNA alkylation guanine naphthaldiimide epoxide; enantiomer epoxide naphthaldiimide epoxide DNA.They researched the compound: (S)-(2,2-dimethyl-[1,3]-dioxolan-4-yl)-methylamine( cas:82954-65-2 ).Application In Synthesis of (S)-(2,2-dimethyl-[1,3]-dioxolan-4-yl)-methylamine. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:82954-65-2) here.

We have synthesized an enantiomeric pair of novel DNA alkylating agents consisting of a naphthaldiimide intercalator and a chiral epoxy side chain. These naphthaldiimide derivatives have high DNA binding affinity and selectively alkylate 5’G of the GG steps for (S)-epoxide and 3’G for (R)-epoxide.

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Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 1,3,5,7-Tetramethyl-6-phenyl-2,4,8-trioxa-6-phosphaadamantane, is researched, Molecular C16H21O3P, CAS is 97739-46-3, about Palladium-Catalyzed anti-Michael Reductive Heck Reaction of α,β-Unsaturated Esters, the main research direction is palladium catalyzed anti Michael reductive Heck unsaturated ester.COA of Formula: C16H21O3P.

A general intermol. anti-Michael reductive Heck reaction of α,β-unsaturated esters with organobromides has been developed. Most topical classes of aryl, heteroaryl, and vinyl bromides were found to efficiently react with a variety of internal conjugated alkenes. This protocol set up a platform toward diverse α-arylated 1,6-dicarbonyl frameworks found in natural products and drugs, which are still highly challenging targets in traditional α-arylation protocols because of competitive selectivity of enolation. A removable directing group, gram-scale reaction, and modification of complex mols. have addnl. demonstrated that the anti-Michael reductive Heck reaction is a powerful complementary strategy to the classical α-arylation approaches. Preliminary mechanistic studies are consistent with our proposed mechanistic design.

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Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

SDS of cas: 97739-46-3. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 1,3,5,7-Tetramethyl-6-phenyl-2,4,8-trioxa-6-phosphaadamantane, is researched, Molecular C16H21O3P, CAS is 97739-46-3, about Advancing Base-Metal Catalysis: Development of a Screening Method for Nickel-Catalyzed Suzuki-Miyaura Reactions of Pharmaceutically Relevant Heterocycles. Author is Goldfogel, Matthew J.; Guo, Xuelei; Melendez Matos, Jeishla L.; Gurak, John A. Jr.; Joannou, Matthew V.; Moffat, William B.; Simmons, Eric M.; Wisniewski, Steven R..

Interest in replacing palladium catalysts with base metals resulted in the development of a 24-reaction screening platform for identifying nickel-catalyzed Suzuki-Miyaura reaction conditions. This method was designed to be directly applicable to process scale-up by employing homogeneous reaction conditions alongside stable and inexpensive nickel(II) precatalysts and has proven to be broadly suitable for complex heterocyclic substrates relevant to bioactive mols. These advances were enabled by the key discovery that a methanol additive greatly improves the reaction performance and enables the use of organic-soluble amine bases. The screening platform and scale-up workflow were applied to a representative cross-coupling using the antipsychotic perphenazine and enabled the rapid development of a gram-scale synthesis that highlighted the utility of this method and the advantages of nickel catalysis for metal remediation.

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Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

Kemp, Carol A.; Flanagan, Jack U.; van Eldik, Annamaria J.; Marechal, Jean-Didier; Wolf, C. Roland; Roberts, Gordon C. K.; Paine, Mark J. I.; Sutcliffe, Michael J. published an article about the compound: 1-(Bis(4-chlorophenyl)methyl)piperazine( cas:27469-61-0,SMILESS:ClC1=CC=C(C=C1)C(N2CCNCC2)C3=CC=C(Cl)C=C3 ).Recommanded Product: 27469-61-0. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:27469-61-0) through the article.

There has been much interest in the development of a predictive model of cytochrome P 450 2D6 particularly because this enzyme is involved in the oxidation of at least 50 drugs. Previously we have described the combined use of homol. modeling and mol. docking to correctly position a range of substrates in the CYP2D6 active site with the known sites of metabolism above the heme. Here, our approach identifies correctly the site of metabolism of the atypical (no basic nitrogen) cytochrome P 450 2D6 substrate, spirosulfonamide. The same method is used to screen a small compound database for cytochrome P 450 2D6 inhibition. A database containing 33 compounds from the National Cancer Institute database was docked into our cytochrome P 450 2D6 homol. model using the program GOLDv2.0. Exptl. IC50 values for the 33 compounds were determined; comparison with the corresponding docked scores revealed a correlation with a regression coefficient of r2 = 0.61 (q2 = 0.59). The method was able to discriminate between tight and weak binding compounds and correctly identified several novel inhibitors. The results therefore suggest that our approach, which combines homol. modeling with mol. docking, has produced a useful predictive in silico tool for cytochrome P 450 2D6 inhibition, which is best used as one filter in a multifilter database screen.

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Reference:
Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics