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Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 27469-61-0, is researched, Molecular C17H18Cl2N2, about Development and validation of an in silico P450 profiler based on pharmacophore models, the main research direction is Cytochrome P450 inhibitor pharmacophore model enzyme kinetics.HPLC of Formula: 27469-61-0.

In today’s drug discovery process, the very early consideration of ADME properties is aimed at a reduction of drug candidate drop out rate in later development stages. A part from in vitro testing, in silico methods are evaluated as complementary screening tools for compounds with unfavorable ADME attributes. Especially members of the cytochrome P 450 (P 450) enzyme superfamily. e.g. P 450 1A2, P 450 2C9, P 450 2C19, P 450 2D6, and P 450 3A4, contribute to xenobiotic metabolism, and compound interaction with one of these enzymes is therefore critically evaluated. Pharmacophore models are widely used to identify common features amongst ligands for any target. In this study, both structure-based and ligand-based models for prominent drug-metabolizing members of the P 450 family were generated employing the software packages LigandScout and Catalyst. Essential chem. ligand features for substrate and inhibitor activity for all five P 450 enzymes investigated were determined and analyzed. Finally, a collection of 11 pharmacophores for substrates and inhibitors was evaluated as an in silico P 450 profiling tool that could be used for early ADME estimation of new chem. entities.

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Name: 1-(Bis(4-chlorophenyl)methyl)piperazine. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 1-(Bis(4-chlorophenyl)methyl)piperazine, is researched, Molecular C17H18Cl2N2, CAS is 27469-61-0, about Acrylamide derivatives as antiallergic agents. 2. Synthesis and structure activity relationships of N-[4-[4-(diphenylmethyl)-1-piperazinyl]butyl]-3-(3-pyridyl)acrylamides. Author is Nishikawa, Yoshinori; Shindo, Tokuhiko; Ishii, Katsumi; Nakamura, Hideo; Kon, Tatsuya; Uno, Hitoshi.

A new series of 3-(3-pyridyl)acrylamides, e.g., I (R = H, R1 = 4-F, 4-Cl, 4-OMe, 3-Me, 4-Me, R2 = H, 4-Cl, 4-Me; R = 2-Cl, 2-NHMe, 2-Me, 5-F, 5-Cl, 5-Br, 5-OMe, 5-OH, 6-Cl, 6-OMe, 6-Me, 6-Bu, R1 = R2 = H), and 5-(3-pyridyl)-2,4-pentadienamides, e.g., II (R = H, Me, n = 3,4) were prepared and evaluated for antiallergic activity. Several of these compounds exhibited more potent inhibitory activities than the parent compound I (R = R1 = R2 = H) against the rat passive cutaneous anaphylaxis (PCA) reaction and the enzyme 5-lipoxygenase. Particularly, I (R = 6-Me, R1 = R2 = H) (III) showed an ED50 value of 3.3 mg/kg po in the rat PCA test, which was one-fifth of ketotifen and oxatomide. As compared with ketotifen and oxatomide, III showed a better balance of antiallergic properties due to inhibition of chem. mediator release, inhibition of 5-lipoxygenase, and antagonism of histamine.

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Nagy, P. I.; Tokarski, John; Hopfinger, A. J. published the article 《Molecular Shape and QSAR Analyses of a Family of Substituted Dichlorodiphenyl Aromatase Inhibitors》. Keywords: dichlorodiphenyl aromatase inhibitor QSAR.They researched the compound: 1-(Bis(4-chlorophenyl)methyl)piperazine( cas:27469-61-0 ).Name: 1-(Bis(4-chlorophenyl)methyl)piperazine. 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:27469-61-0) here.

Conformational analyses of three families of substituted dichlorodiphenyl aromatase inhibitors indicated that both potent and weak inhibitors adopt a common global min. energy conformation. Further, this global min. energy conformation is the only meaningful intramol. conformer state that can be energetically realized and is virtually identical to the crystal structure of one of the analogs. Quant. structure-activity relationships, QSARs, were sep., and jointly, developed for two series of inhibitors. The distance, D, of a nitrogen atom in the variable heterocyclefrom the core Cc atom is the most important activity descriptor. The optimum distance between the nitrogen and Cc to maximize inhibitor potency is about 3.6 Å for both classes of analogs. Integrated potential energy field difference calculations were also carried out using a proton probe and some of the variable heterocycles. The field calculations coupled with the QSAR studies suggest that the nitrogen 3.6 Å from Cc acts as a hydrogen bond acceptor. Two possible three-dimensional pharmacophores are proposed for effective aromatase inhibitors.

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Tetrahydropyran – Wikipedia,
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Name: 1-(Bis(4-chlorophenyl)methyl)piperazine. 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-(Bis(4-chlorophenyl)methyl)piperazine, is researched, Molecular C17H18Cl2N2, CAS is 27469-61-0, about Synthesis and Topical Antiinflammatory and Antiallergic Activities of Antioxidant o-Aminophenol Derivatives. Author is Sugiyama, Naoki; Akahoshi, Fumihiko; Kuwahara, Shigeki; Kajii, Masahiko; Sakaue, Yoshiko; Yakumaru, Haruko; Sugiura, Masanori; Fukaya, Chikara.

A series of o-aminophenol derivatives I, II, and III (R1, R2 = Ph, 4-ClC6H4, 4-FC6H4, R3 = H, Me, CHMe2, R4 = Me, CMe3, m, n = 2, 3) bearing H1-antihistaminic structures were prepared to develop novel compounds for topical use possessing antiallergic as well as antiinflammatory activities. The effects of I-III were investigated on lipid peroxidation in rat brain homogenates, antiinflammatory effect on arachidonic acid- and 12-O-tetradecanoylphorbol-13-acetate-induced mouse ear edema and antiallergic effect on 48-h homologous passive cutaneous anaphylaxis in rats. Furthermore, the effects of these compounds on delayed-type hypersensitivity reaction in mice were examined Several N-monosubstituted amino-4-methylphenols exert potent inhibitory activities in all of these assays. Of these compounds, I (R1 = R2= 4-FC6H4, R3 = H, R4 = Me, m = 3, n = 2) was chosen for further development as AD0261.

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Tetrahydropyran – Wikipedia,
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So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Song, Kwang-Seop; Lee, Sung-Han; Chun, Hyun Ji; Kim, Jong Yup; Jung, Myung Eun; Ahn, Kwangwoo; Kim, Soo-Un; Kim, Jeongmin; Lee, Jinhwa researched the compound: 1-(Bis(4-chlorophenyl)methyl)piperazine( cas:27469-61-0 ).Application of 27469-61-0.They published the article 《Design, synthesis and biological evaluation of piperazine analogues as CB1 cannabinoid receptor ligands》 about this compound( cas:27469-61-0 ) in Bioorganic & Medicinal Chemistry. Keywords: CB1 cannabinoid antagonist piperazine preparation SAR. We’ll tell you more about this compound (cas:27469-61-0).

After the CB1 receptor antagonist SR141716 (rimonabant) was previously reported to modulate food intake, CB1 antagonism has been considered as a new therapeutic target for the treatment of obesity. Several series of urea, carbamate, amide, sulfonamide and oxalamide derivatives based on 1-benzhydrylpiperazine scaffold were synthesized and tested for CB1 receptor binding affinity. The SAR studies to optimize the CB1 binding affinity led to the potent urea derivatives After the addnl. SAR studies to optimize the substituents of di-Ph rings, the combination of 2-chlorophenyl and 4-chlorophenyl turned out to be the most potent scaffold. The CB2 binding affinity assay as well as functional assay was also conducted on these compounds Herein we wish to introduce several novel CB1 antagonists with IC50 values less than 100 nM for the CB1 receptor binding.

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Safety of 1-(Bis(4-chlorophenyl)methyl)piperazine. 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 Molecular Shape and QSAR Analyses of a Family of Substituted Dichlorodiphenyl Aromatase Inhibitors. Author is Nagy, P. I.; Tokarski, John; Hopfinger, A. J..

Conformational analyses of three families of substituted dichlorodiphenyl aromatase inhibitors indicated that both potent and weak inhibitors adopt a common global min. energy conformation. Further, this global min. energy conformation is the only meaningful intramol. conformer state that can be energetically realized and is virtually identical to the crystal structure of one of the analogs. Quant. structure-activity relationships, QSARs, were sep., and jointly, developed for two series of inhibitors. The distance, D, of a nitrogen atom in the variable heterocyclefrom the core Cc atom is the most important activity descriptor. The optimum distance between the nitrogen and Cc to maximize inhibitor potency is about 3.6 Å for both classes of analogs. Integrated potential energy field difference calculations were also carried out using a proton probe and some of the variable heterocycles. The field calculations coupled with the QSAR studies suggest that the nitrogen 3.6 Å from Cc acts as a hydrogen bond acceptor. Two possible three-dimensional pharmacophores are proposed for effective aromatase inhibitors.

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Tetrahydropyran – Wikipedia,
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Electric Literature of C17H18Cl2N2. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: 1-(Bis(4-chlorophenyl)methyl)piperazine, is researched, Molecular C17H18Cl2N2, CAS is 27469-61-0, about Synthesis and hypocholesterolemic activity of some N-diphenylmethylpiperazine derivatives. Author is Alivert, Antonio; Canals, Francesc; Bonet, Juan Julio; Gomez-Parra, Vicente; Sanchez-Alonso, Felix.

The synthesis and preliminary assays as hypocholesterolemic agents of five N-phenylmethylpiperazines I [ R = PhCC, 2-(2-thienyl)ethynyl, 2-(2-thienylvinyl); R1 = H, Cl] are described. Thus, 2-thienylacetylene was treated with 1-benphydrylpiperazine and HCHO to give 91% I (R = PhCC, R1 = Cl). The evaluations were carried out in hypercholesterolemic mice and two of these compounds were more effective than bezafibrate in the test employed. The di-p-chloro substituted compounds showed higher activity than their corresponding dechlorinated analogs.

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Tetrahydropyran – Wikipedia,
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Epoxy compounds usually have stronger nucleophilic ability, because the alkyl group on the oxygen atom makes the bond angle smaller, which makes the lone pair of electrons react more dissimilarly with the electron-deficient system. Compound: 1-(Bis(4-chlorophenyl)methyl)piperazine, is researched, Molecular C17H18Cl2N2, CAS is 27469-61-0, about Synthesis and pharmacological study of new calcium antagonists, analogs of cinnarizine and flunarizine.Application In Synthesis of 1-(Bis(4-chlorophenyl)methyl)piperazine.

Several phosphonic di-Et esters were prepared and their Ca antagonistic activity evaluated in vitro. The di-Et phosphonate group was condensed on substituted [diphenylmethyl], [(2-benzofuranyl)phenylmethyl], [(4-diphenylmethyl-1-piperazinyl) methyl], [4-(4-diphenylmethyl-1-piperazinyl methyl) phenylmethyl], and [4-(3-phenyl-2-propenyl)-1-piperazinyl methyl] groups. Despite the presence of the di-Et phosphonate moiety and the benzhydrylpiperazinyl group, both present in potent Ca antagonist structures, only one of the 19 prepared compounds, i.e. I, exhibited a Ca antagonistic profile.

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Tetrahydropyran – Wikipedia,
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So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Nagy, P. I.; Tokarski, John; Hopfinger, A. J. researched the compound: 1-(Bis(4-chlorophenyl)methyl)piperazine( cas:27469-61-0 ).HPLC of Formula: 27469-61-0.They published the article 《Molecular Shape and QSAR Analyses of a Family of Substituted Dichlorodiphenyl Aromatase Inhibitors》 about this compound( cas:27469-61-0 ) in Journal of Chemical Information and Computer Sciences. Keywords: dichlorodiphenyl aromatase inhibitor QSAR. We’ll tell you more about this compound (cas:27469-61-0).

Conformational analyses of three families of substituted dichlorodiphenyl aromatase inhibitors indicated that both potent and weak inhibitors adopt a common global min. energy conformation. Further, this global min. energy conformation is the only meaningful intramol. conformer state that can be energetically realized and is virtually identical to the crystal structure of one of the analogs. Quant. structure-activity relationships, QSARs, were sep., and jointly, developed for two series of inhibitors. The distance, D, of a nitrogen atom in the variable heterocyclefrom the core Cc atom is the most important activity descriptor. The optimum distance between the nitrogen and Cc to maximize inhibitor potency is about 3.6 Å for both classes of analogs. Integrated potential energy field difference calculations were also carried out using a proton probe and some of the variable heterocycles. The field calculations coupled with the QSAR studies suggest that the nitrogen 3.6 Å from Cc acts as a hydrogen bond acceptor. Two possible three-dimensional pharmacophores are proposed for effective aromatase inhibitors.

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Tetrahydropyran – Wikipedia,
Tetrahydropyran – an overview | ScienceDirect Topics

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Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 27469-61-0, is researched, SMILESS is ClC1=CC=C(C=C1)C(N2CCNCC2)C3=CC=C(Cl)C=C3, Molecular C17H18Cl2N2Journal, Article, Research Support, N.I.H., Extramural, Research Support, Non-U.S. Gov’t, ACS Chemical Biology called Proteome-Wide Reactivity Profiling Identifies Diverse Carbamate Chemotypes Tuned for Serine Hydrolase Inhibition, Author is Chang, Jae Won; Cognetta, Armand B. III; Niphakis, Micah J.; Cravatt, Benjamin F., the main research direction is proteomewide reactivity profiling carbamate serine hydrolase monacylglyserol lipase.Quality Control of 1-(Bis(4-chlorophenyl)methyl)piperazine.

Serine hydrolases are one of the largest and most diverse enzyme classes in Nature. Inhibitors of serine hydrolases are used to treat many diseases, including obesity, diabetes, cognitive dementia, and bacterial and viral infections. Nonetheless, the majority of the 200+ serine hydrolases in mammals still lack selective inhibitors for their functional characterization. We and others have shown that activated carbamates, through covalent reaction with the conserved serine nucleophile of serine hydrolases, can serve as useful inhibitors for members of this enzyme family. The extent to which carbamates, however, cross-react with other protein classes remains mostly unexplored. Here, we address this problem by investigating the proteome-wide reactivity of a diverse set of activated carbamates in vitro and in vivo, using a combination of competitive and click chem. (CC)-activity-based protein profiling (ABPP). We identify multiple classes of carbamates, including O-aryl, O-hexafluoroisopropyl (HFIP), and O-N-hydroxysuccinimidyl (NHS) carbamates that react selectively with serine hydrolases across entire mouse tissue proteomes in vivo. We exploit the proteome-wide specificity of HFIP carbamates to create in situ imaging probes for the endocannabinoid hydrolases monoacylglycerol lipase (MAGL) and α-β hydrolase-6 (ABHD6). These findings, taken together, designate the carbamate as a privileged reactive group for serine hydrolases that can accommodate diverse structural modifications to produce inhibitors that display exceptional potency and selectivity across the mammalian proteome.

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