Category: 27469-61-0

Reference 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 Validation of Model of Cytochrome P450 2D6: An in Silico Tool for Predicting Metabolism and Inhibition. Author is 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..

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.

If you want to learn more about this compound(1-(Bis(4-chlorophenyl)methyl)piperazine)Reference of 1-(Bis(4-chlorophenyl)methyl)piperazine, you may wish to communicate with the author of the article,or consult the relevant literature related to this compound(27469-61-0).

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

Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Article, Research Support, Non-U.S. Gov’t, Validation Study, Journal of Medicinal Chemistry called Validation of Model of Cytochrome P450 2D6: An in Silico Tool for Predicting Metabolism and Inhibition, Author is 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., which mentions a compound: 27469-61-0, SMILESS is ClC1=CC=C(C=C1)C(N2CCNCC2)C3=CC=C(Cl)C=C3, Molecular C17H18Cl2N2, HPLC of Formula: 27469-61-0.

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.

Here is a brief introduction to this compound(27469-61-0)HPLC of Formula: 27469-61-0, if you want to know about other compounds related to this compound(27469-61-0), you can read my other articles.

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

Electric Literature of C17H18Cl2N2. 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 Design, Synthesis, and Biological Evaluation of 2-((4-Bisarylmethyl-piperazin-1-yl)methyl)benzonitrile Derivatives as HCV Entry Inhibitors. Author is Wang, Yixuan; Li, Jianrui; Tan, Jiali; Yang, Bo; Quan, Yanni; Peng, Zonggen; Li, Yanping; Li, Zhuorong.

Viral entry inhibitors are absent in hepatitis C virus (HCV) treatment regimens although a dozen direct-acting antiviral (DAA) drugs are available now. Based on a previously identified HCV entry inhibitor L0909, chem. space exploration and structure-activity relationship (SAR) studies led to the discovery of a new derived scaffold 2-((4-bisarylmethyl-piperazin-1-yl)methyl)benzonitrile. Several new scaffold derivatives exhibited higher in vitro anti-HCV activity at low nanomolar concentrations compared to L0909. A biol. study indicated that the high potency of few active derivatives were primarily driven by the inhibitory effect on the virus entry stage. Moreover, an SPR experiment confirmed that this class of derivatives might target the HCV E1 protein. Pharmacokinetic studies indicated that few compounds are orally available and long-lasting in rat plasma after oral administration to rats by a single dose of 15 mg/kg. In conclusion, this work provided a novel 2-((4-bisarylmethyl-piperazin-1-yl)methyl)benzonitrile chemotype deserving further investigation into its antiviral therapeutic potential.

Here is a brief introduction to this compound(27469-61-0)Electric Literature of C17H18Cl2N2, if you want to know about other compounds related to this compound(27469-61-0), you can read my other articles.

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

In general, if the atoms that make up the ring contain heteroatoms, such rings become heterocycles, and organic compounds containing heterocycles are called heterocyclic compounds. An article called New triazine derivatives as potent modulators of multidrug resistance, published in 1992-06-26, which mentions a compound: 27469-61-0, Name is 1-(Bis(4-chlorophenyl)methyl)piperazine, Molecular C17H18Cl2N2, Quality Control of 1-(Bis(4-chlorophenyl)methyl)piperazine.

70 Triazines, e.g., I (X = bond, NH, aminoalkylene; Y = N; R = diarylalkyl, dibenzocycloheptenyl, dibenzoheteroaryl) were prepared from chlorotrazines and tested for their capacity to modulate multidrug resistance (MDR) in DC-3F/AD and KB-A1 tumor cells in vitro, in comparison with verapamil (VRP), a calcium channel antagonist currently used in therapy as an antihypertensive drug, which also shows MDR modulating activity. Among the 12 selected compounds, I [X = bond, Y = CH, R = NHCH2CH(C6H4F-4)2] (II) (S9788) showed high MDR reversing properties in vitro (300- and 6-fold VRP at 5 μM in DC-3F/AD and KB-A1 cells, resp.) and induced a strong accumulation of adriamycin. The relationship between the increase of ADR accumulation and the fold reversal induced by these compounds and their lack of effects on the sensitive DC-3F cells suggest that they act mainly by inhibiting the Pgp-catalyzed efflux of cytotoxic agents, as already described for a majority of MDR modulators. In vivo, in association with the antitumor drug vincristine (0.25 mg/kg), II (100 mg/kg) increased the T/C by 39% in mice bearing the resistant tumor cell line P388/VCR. According to these interesting properties, II was selected for a clin. development because it was more bioavailable than I [X = bond, Y = CH, R = (dibenzo[a,d]cyclohepten-5-ylmethyl)amino] , even though it was less active.

Here is a brief introduction to this compound(27469-61-0)Quality Control of 1-(Bis(4-chlorophenyl)methyl)piperazine, if you want to know about other compounds related to this compound(27469-61-0), you can read my other articles.

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

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 New triazine derivatives as potent modulators of multidrug resistance.Safety of 1-(Bis(4-chlorophenyl)methyl)piperazine.

70 Triazines, e.g., I (X = bond, NH, aminoalkylene; Y = N; R = diarylalkyl, dibenzocycloheptenyl, dibenzoheteroaryl) were prepared from chlorotrazines and tested for their capacity to modulate multidrug resistance (MDR) in DC-3F/AD and KB-A1 tumor cells in vitro, in comparison with verapamil (VRP), a calcium channel antagonist currently used in therapy as an antihypertensive drug, which also shows MDR modulating activity. Among the 12 selected compounds, I [X = bond, Y = CH, R = NHCH2CH(C6H4F-4)2] (II) (S9788) showed high MDR reversing properties in vitro (300- and 6-fold VRP at 5 μM in DC-3F/AD and KB-A1 cells, resp.) and induced a strong accumulation of adriamycin. The relationship between the increase of ADR accumulation and the fold reversal induced by these compounds and their lack of effects on the sensitive DC-3F cells suggest that they act mainly by inhibiting the Pgp-catalyzed efflux of cytotoxic agents, as already described for a majority of MDR modulators. In vivo, in association with the antitumor drug vincristine (0.25 mg/kg), II (100 mg/kg) increased the T/C by 39% in mice bearing the resistant tumor cell line P388/VCR. According to these interesting properties, II was selected for a clin. development because it was more bioavailable than I [X = bond, Y = CH, R = (dibenzo[a,d]cyclohepten-5-ylmethyl)amino] , even though it was less active.

Here is a brief introduction to this compound(27469-61-0)Safety of 1-(Bis(4-chlorophenyl)methyl)piperazine, if you want to know about other compounds related to this compound(27469-61-0), you can read my other articles.

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

Product Details of 27469-61-0. 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 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.

Here is a brief introduction to this compound(27469-61-0)Product Details of 27469-61-0, if you want to know about other compounds related to this compound(27469-61-0), you can read my other articles.

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