Month: December 2022

Sun, Sheng-Xin published the artcileDesign, synthesis, antifungal evaluation, and molecular docking of novel 1,2,4-triazole derivatives containing oxime ether and cyclopropyl moieties as potential sterol demethylase inhibitors, Name: 1-(Chloromethyl)-4-(trifluoromethyl)benzene, the publication is New Journal of Chemistry (2021), 45(40), 18898-18907, database is CAplus.

In the search for novel sterol demethylase inhibitors (DMIs), a series of 1,2,4-triazole derivatives containing oxime ether and cyclopropyl moieties I (R = Ph, 2,4,6-trichlorophenyl, 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)benzen-1-yl, etc.) were designed using the bioactive substructure combination assisted by virtual mol. docking. The antifungal evaluation against Rhizoctonia solani (Rs), Fusarium graminearum (Fg), and Botrytis cinerea (Bc) indicated that most of the target compounds exhibited remarkable inhibitory activities against the above-mentioned tested fungi. Significantly, the compound I (R = 2,6-dichlorophenyl) exhibited outstanding anti-Fg activity with an EC₅₀ value of 1.22μg mL^-1 in vitro, and a protective effect of 59.45% in vivo at 200μg mL^-1. Further investigation revealed that compound I (R = 2,6-dichlorophenyl) evidently inhibited Fg spore germination and caused some wrinkles and dents on the surface of mycelia. Mol. docking showed that compound I (R = 2,6-dichlorophenyl) bound with the target protein FgCYP51 via coordination, hydrogen bonding and stacking interactions that were similar, but slightly different from the interactions of tebuconazole with FgCYP51. These research results suggested that the target compounds I are valuable for the further structural optimization of novel triazole fungicides.

New Journal of Chemistry published new progress about 939-99-1. 939-99-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Benzyl chloride,Benzene, name is 1-(Chloromethyl)-4-(trifluoromethyl)benzene, and the molecular formula is C7H8BNO4, Name: 1-(Chloromethyl)-4-(trifluoromethyl)benzene.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Sun, Sheng-Xin published the artcileDesign, synthesis, antifungal evaluation, and molecular docking of novel 1,2,4-triazole derivatives containing oxime ether and cyclopropyl moieties as potential sterol demethylase inhibitors, Recommanded Product: 3-Chlorobenzylchloride, the publication is New Journal of Chemistry (2021), 45(40), 18898-18907, database is CAplus.

In the search for novel sterol demethylase inhibitors (DMIs), a series of 1,2,4-triazole derivatives containing oxime ether and cyclopropyl moieties I (R = Ph, 2,4,6-trichlorophenyl, 2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)benzen-1-yl, etc.) were designed using the bioactive substructure combination assisted by virtual mol. docking. The antifungal evaluation against Rhizoctonia solani (Rs), Fusarium graminearum (Fg), and Botrytis cinerea (Bc) indicated that most of the target compounds exhibited remarkable inhibitory activities against the above-mentioned tested fungi. Significantly, the compound I (R = 2,6-dichlorophenyl) exhibited outstanding anti-Fg activity with an EC₅₀ value of 1.22μg mL^-1 in vitro, and a protective effect of 59.45% in vivo at 200μg mL^-1. Further investigation revealed that compound I (R = 2,6-dichlorophenyl) evidently inhibited Fg spore germination and caused some wrinkles and dents on the surface of mycelia. Mol. docking showed that compound I (R = 2,6-dichlorophenyl) bound with the target protein FgCYP51 via coordination, hydrogen bonding and stacking interactions that were similar, but slightly different from the interactions of tebuconazole with FgCYP51. These research results suggested that the target compounds I are valuable for the further structural optimization of novel triazole fungicides.

New Journal of Chemistry published new progress about 620-20-2. 620-20-2 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Benzyl chloride,Benzene, name is 3-Chlorobenzylchloride, and the molecular formula is C7H8BNO4, Recommanded Product: 3-Chlorobenzylchloride.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Sun, Shengxin published the artcileNovel (Z)/(E)-1,2,4-triazole derivatives containing oxime ether moiety as potential ergosterol biosynthesis inhibitors: design, preparation, antifungal evaluation, and molecular docking, Computed Properties of 939-99-1, the publication is Molecular Diversity, database is CAplus and MEDLINE.

Inspired by the highly effective and broad-spectrum antifungal activity of ergosterol biosynthesis inhibitions, a series of novel 1,2,4-triazole derivatives containing oxime ether moiety I (R = H, 4-CH₃, 3-F, etc.) were constructed for screening the bioactivity against phytopathogenic fungi. The (Z)- and (E)-isomers of target compounds were successfully separated and identified by the spectroscopy and single crystal X-ray diffraction analyses. The bioassay results showed that the (Z)-isomers of target compounds possessed higher antifungal activity than the (E)-isomers. Strikingly, the compound (Z)-I (R = 4-CF₃) exhibited excellent antifungal activity against Rhizoctonia solani with the EC₅₀ value of 0.41 μg/mL in vitro and preventive effect of 94.58% in vivo at 200 μg/mL, which was comparable to the pos. control tebuconazole. The SEM observation indicated that the compound (Z)-I (R = 4-CF₃) caused the mycelial morphol. to become wizened and wrinkled. The mol. docking modes of (Z)-I and (E)-I (R = 4-CF₃) with the potential target protein RsCYP51 were especially compared. And the main interactions between ligands and amino acid residues were carefully analyzed to preliminarily explain the mechanism leading to the difference of activity between two isomers. The study provided a new lead mol. skeleton for developing novel triazole fungicides targeting ergosterol biosynthesis.

Molecular Diversity published new progress about 939-99-1. 939-99-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Benzyl chloride,Benzene, name is 1-(Chloromethyl)-4-(trifluoromethyl)benzene, and the molecular formula is C7H11N, Computed Properties of 939-99-1.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Sasaki, Shigeru published the artcileBisoxazoline-catalyzed asymmetric nucleophilic addition of diethyl zinc to fluorinated alkyl ketones: enantiofacial control by changing the bisoxazoline substituent, Application of 1-(2-Chlorophenyl)-2,2,2-trifluoroethanone, the publication is Bulletin of the Chemical Society of Japan (2015), 88(1), 200-208/1-200-208/9, 9 pp., database is CAplus.

Bisoxazoline (BOX)-catalyzed asym. nucleophilic addition of di-Et zinc to fluorinated alkyl ketones successfully afforded enantioenriched fluorinated alkyl tertiary alcs. The effect of the size of the substituent on the oxazoline ring on the stereoselectivity of the reaction was investigated. Furthermore, the enantioselectivity could be reversed by altering the BOX bridge structure while retaining the C-4 substituent on the oxazoline ring.

Bulletin of the Chemical Society of Japan published new progress about 5860-95-7. 5860-95-7 belongs to chlorides-buliding-blocks, auxiliary class Trifluoromethyl,Fluoride,Chloride,Benzene,Ketone, name is 1-(2-Chlorophenyl)-2,2,2-trifluoroethanone, and the molecular formula is C8H4ClF3O, Application of 1-(2-Chlorophenyl)-2,2,2-trifluoroethanone.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Matheny, Jonathon P. published the artcileFacile assembly of 1,5-diazocan-2-ones via cyclization of tethered sulfonamides to cyclopropenes, SDS of cas: 21286-54-4, the publication is RSC Advances (2020), 10(72), 44183-44190, database is CAplus and MEDLINE.

The sulfonamide moiety was evaluated as an activating and stabilizing functional group in the metal-templated strain release-driven intramol. nucleophilic addition of amines to cyclopropenes to generate 1,5-diazocan-2-ones I [R = Me, 4-BrC₆H₄, 2-naphthyl, etc.].

RSC Advances published new progress about 21286-54-4. 21286-54-4 belongs to chlorides-buliding-blocks, auxiliary class Chiral,Chloride,Sulfonyl chlorides,Aliphatic cyclic hydrocarbon,Ketone, name is ((1S,4R)-7,7-Dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonyl chloride, and the molecular formula is C10H15ClO3S, SDS of cas: 21286-54-4.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Sameshima, Tomoya published the artcileDiscovery of an Irreversible and Cell-Active BCL6 Inhibitor Selectively Targeting Cys53 Located at the Protein-Protein Interaction Interface, Recommanded Product: 3-Chloro-4-fluoronitrobenzene, the publication is Biochemistry (2018), 57(8), 1369-1379, database is CAplus and MEDLINE.

B-cell lymphoma 6 (BCL6) is the most frequently involved oncogene in diffuse large B-cell lymphomas (DLBCLs). BCL6 shows potent transcriptional repressor activity through interactions with its corepressors, such as BCL6 corepressor (BCOR). The inhibition of the protein-protein interaction (PPI) between BCL6 and its corepressors suppresses the growth of BCL6-dependent DLBCLs, thus making BCL6 an attractive drug target for lymphoma treatments. However, potent small-mol. PPI inhibitor identification remains challenging because of the lack of deep cavities at PPI interfaces. This paper reports the discovery of a potent, cell-active, small-mol. BCL6 inhibitor, BCL6-i (8), that operates through irreversible inhibition. First, we synthesized an irreversible lead compound 4, which targets Cys53 in a cavity on the BCL6 BTB domain dimer by introducing an irreversible warhead to a high-throughput screening hit compound 1. Further chem. optimization of 4 based on kinact/KI evaluation produced BCL6-i with a kinact/KI value of 1.9 × 104 M-1s-1, corresponding to a 670-fold improvement in potency compared to 4. By exploiting the property of irreversible inhibition, engagement of BCL6-i to intracellular BCL6 was confirmed. BCL6-i showed intracellular PPI inhibitory activity between BCL6 and its corepressors, thus resulting in BCL6-dependent DLBCL cell-growth inhibition. BCL6-i is a cell-active chem. probe with the most potent BCL6 inhibitory activity reported to date. The discovery process of BCL6-i illustrates the utility of irreversible inhibition for identifying potent chem. probes for intractable target proteins.

Biochemistry published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C6H3ClFNO2, Recommanded Product: 3-Chloro-4-fluoronitrobenzene.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Usui, Kazuteru published the artcileSynthesis and Resolution of Substituted [5]Carbohelicenes, Related Products of chlorides-buliding-blocks, the publication is Journal of Organic Chemistry (2015), 80(12), 6502-6508, database is CAplus and MEDLINE.

Three types of racemic [5]helicenyl acetates [I (R = Ac), II, and III (R = Ac)] were synthesized. The synthesis of II was achieved by regioselective oxidation using o-iodoxybenzoic acid. The enzymic kinetic resolution of I–III (R = Ac) was studied. The conversion with the highest rate and ee was obtained using I (R = Ac) as the substrate and lipase Amano PS-IM as the enzyme. The two enantiomers of 1-[5]helicenol III (R = H) were separated using (1S)-10-camphorsulfonyl chloride as the chiral resolving agent.

Journal of Organic Chemistry published new progress about 21286-54-4. 21286-54-4 belongs to chlorides-buliding-blocks, auxiliary class Chiral,Chloride,Sulfonyl chlorides,Aliphatic cyclic hydrocarbon,Ketone, name is ((1S,4R)-7,7-Dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonyl chloride, and the molecular formula is C14H21BO3S, Related Products of chlorides-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Kanno, Hideo published the artcileSynthesis and antihypertensive activity of 1,4-dihydropyridine derivatives with a 4-(disubstituted phenyl) ring and an aminoalkyl ester group: highly potent and long-lasting calcium antagonists, Quality Control of 116850-28-3, the publication is Chemical & Pharmaceutical Bulletin (1992), 40(8), 2049-54, database is CAplus and MEDLINE.

New 1,4-dihydropyridine derivatives I (R = Cl, F, NO₂; R¹, R² = H, Cl, F, NO₂; X = CH₂, CMe₂CH₂), bearing a 4-(disubstituted phenyl) ring and an aminoethyl ester or an amino-2,2-dimethylpropyl ester, were synthesized and their antihypertensive activities were examined in normotensive rats and spontaneously hypertensive rats. The effects of Ph substituents and ester groups on the antihypertensive activity are discussed. Several compounds showed a more potent antihypertensive activity than nicardipine and most compounds had a longer duration of action. Among them, I (R = F, R¹ = H, R² = NO₂, X = CMe₂CH₂).HCl showed highly potent and long-lasting activity and was selected as a candidate for further pharmacol. investigations.

Chemical & Pharmaceutical Bulletin published new progress about 116850-28-3. 116850-28-3 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Benzene, name is 2-Chloro-1-fluoro-3-methylbenzene, and the molecular formula is C7H6ClF, Quality Control of 116850-28-3.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Sone, Toshihiko published the artcileCatalytic Asymmetric Synthesis of 2,2-Disubstituted Terminal Epoxides via Dimethyloxosulfonium Methylide Addition to Ketones, Formula: C3H9ClOS, the publication is Journal of the American Chemical Society (2008), 130(31), 10078-10079, database is CAplus and MEDLINE.

Catalytic asym. Corey-Chaykovsky epoxidation of ketones with dimethyloxosulfonium methylide using an La-Li₃-tris(binaphthoxide) + Ar₃P:O (Ar = 2,4,6-trimethoxyphenyl) complex proceeded smoothly at room temperature, and 2,2-disubstituted terminal epoxides were obtained with high enantioselectivity (91-97%) and yield (>88-99%) from a broad range of Me ketones with 1-5 mol% catalyst loading. The use of achiral additive Ar₃P:O was important to achieve high enantioselectivity.

Journal of the American Chemical Society published new progress about 5034-06-0. 5034-06-0 belongs to chlorides-buliding-blocks, auxiliary class Salt,Aliphatic hydrocarbon chain, name is trimethyloxosulphonium chloride, and the molecular formula is C19H14O2, Formula: C3H9ClOS.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Sone, Toshihiko published the artcileEnantioselective synthesis of 2,2-disubstituted terminal epoxides via catalytic asymmetric Corey-Chaykovsky epoxidation of ketones, Recommanded Product: trimethyloxosulphonium chloride, the publication is Molecules (2012), 1617-1634, database is CAplus and MEDLINE.

Catalytic asym. Corey-Chaykovsky epoxidation of various ketones RCOR¹ (R = Ph, 1-naphthyl, n-octyl, etc., R¹ = Me; R = Ph, 4-ClC₆H₄, 3-pyridyl, etc., R¹ = ET, n-Pr, CHMe₂) with dimethyloxosulfonium methylide using a heterobimetallic La-Li₃-BINOL complex (LLB) is described. The reaction proceeded smoothly at room temperature in the presence of achiral phosphine oxide additives, and 2,2-disubstituted terminal epoxides I were obtained in high enantioselectivity (97%-91% ee) and yield (>99%-88%) from a broad range of Me ketones with 1-5 mol% catalyst loading. Enantioselectivity was strongly dependent on the steric hindrance, and other ketones, such as Et ketones and Pr ketones resulted in slightly lower enantioselectivity (88%-67% ee).

Molecules published new progress about 5034-06-0. 5034-06-0 belongs to chlorides-buliding-blocks, auxiliary class Salt,Aliphatic hydrocarbon chain, name is trimethyloxosulphonium chloride, and the molecular formula is C6H8N2, Recommanded Product: trimethyloxosulphonium chloride.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics