Month: October 2022

Liu, Shunjie; Ou, Hanlin; Li, Yuanyuan; Zhang, Haoke; Liu, Junkai; Lu, Xuefeng; Kwok, Ryan T. K.; Lam, Jacky W. Y.; Ding, Dan; Tang, Ben Zhong published the artcile< Planar and Twisted Molecular Structure Leads to the High Brightness of Semiconducting Polymer Nanoparticles for NIR-IIa Fluorescence Imaging>, Application In Synthesis of 184239-35-8, the main research area is mol structure brightness semiconducting polymer nanoparticle NIR fluorescence imaging.

Semiconducting polymer nanoparticles (SPNs) emitting in the second near-IR window (NIR-II, 1000-1700 nm) are promising materials for deep-tissue optical imaging in mammals, but the brightness is far from satisfactory. Herein, the authors developed a mol. design strategy to boost the brightness of NIR-II SPNs: structure planarization and twisting. By integration of the strong absorption coefficient inherited from planar π-conjugated units and high solid-state quantum yield (ΦPL) from twisted motifs into one polymer, a rise in brightness was obtained. The resulting pNIR-4 with both twisted and planar structure displayed improved ΦPL and absorption when compared to the planar polymer pNIR-1 and the twisted polymer pNIR-2. Given the emission tail extending into the NIR-IIa region (1300-1400 nm) of the pNIR-4 nanoparticles, NIR-IIa fluorescence imaging of blood vessels with enhanced clarity was observed Moreover, a pH-responsive poly(β-amino ester) made pNIR-4 specifically accumulate at tumor sites, allowing NIR-IIa fluorescence image-guided cancer precision resection. This study provides a mol. design strategy for developing highly bright fluorophores.

Journal of the American Chemical Society published new progress about Blood vessel. 184239-35-8 belongs to class bromides-buliding-blocks, and the molecular formula is C26H18Br2, Application In Synthesis of 184239-35-8.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Liang, Xiayu; Yu, Peng; Fu, Chen; Shen, Yongcun published the artcile< Organotin-catalyzed synthesis of hydroxyalkylamides from lactones via a ring-opening process>, Quality Control of 3959-07-7, the main research area is primary amine lactone dibutyltin acetate catalyst ring opening amidation; hydroxyalkylamide preparation.

A new strategy for the facile synthesis of hydroxyalkylamides through the ring-opening reaction of lactones with amine promoted by dibutyltin acetate was developed. A series of hydroxyalkylamide compounds were obtained and the method was successfully applied to the synthesis of pharmaceutically active mols. tyrosinase inhibitor V and HDAC inhibitor VI via a three-step synthetic pathway. The broad substrate scope, mild reaction conditions and practical application proved the effectiveness, compatibility and practicality of this method.

Tetrahedron Letters published new progress about Aliphatic alcohols Role: SPN (Synthetic Preparation), PREP (Preparation). 3959-07-7 belongs to class bromides-buliding-blocks, and the molecular formula is C7H8BrN, Quality Control of 3959-07-7.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Nazari Montazer, Mohammad; Asadi, Mehdi; Bahadorikhalili, Saeed; Hosseini, Faezeh Sadat; Amanlou, Arash; Biglar, Mahmood; Amanlou, Massoud published the artcile< Design, synthesis, docking study and urease inhibitory activity evaluation of novel 2-((5-amino-1,3,4-thiadiazol-2-yl)thio)-N-arylacetamide derivatives>, SDS of cas: 3959-07-7, the main research area is amino thiadiazolylthio arylacetamide preparation docking pharmacokinetic urease inhibitor.

Novel 2-((5-amino-1,3,4-thiadiazol-2-yl)thio)-N-arylacetamide derivatives I [R = 4-MeOC6H4, 4-methylisoxazol-3-yl, 5-chloro-2-pyridyl, etc.] were designed, synthesized and evaluated in vitro for their urease inhibitor activities. The compounds were synthesized efficiently in three steps in high isolated yields from amines, 2-chloroacetyl chloride, hydrazinecarbothioamide and carbon disulfide. The mol. docking simulation were performed using AutoDock4 by docking all synthesized compound and standard inhibitors into the crystal structure of Jack bean urease. Comparison between the urease inhibitory activity of compounds with the IC50 of (2.85-5.83μM) and thiourea and hydroxyurea as standards inhibitors with the IC50 of (22.00 and 100.00μM, resp.) proved the high activity of the synthesized compounds against the mentioned enzyme. Docking results were in good agreement with exptl. results and indicate that synthesized compounds could interact well with the active site of the urease enzyme and among all; compound I [R = 5-methyl-2-pyridyl] showed more favorable interactions with the active site which confirm its great inhibitory activity with IC50 of 2.85μM. Therefore, compound I [R = 5-methyl-2-pyridyl] might be a promising candidate for further evaluation.

Medicinal Chemistry Research published new progress about Acetamides Role: PAC (Pharmacological Activity), PKT (Pharmacokinetics), PRP (Properties), SPN (Synthetic Preparation), THU (Therapeutic Use), BIOL (Biological Study), PREP (Preparation), USES (Uses). 3959-07-7 belongs to class bromides-buliding-blocks, and the molecular formula is C7H8BrN, SDS of cas: 3959-07-7.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Yuan, Ziliang; Liu, Bing; Zhou, Peng; Zhang, Zehui; Chi, Quan published the artcile< Preparation of nitrogen-doped carbon supported cobalt catalysts and its application in the reductive amination>, Recommanded Product: 4-Bromobenzylamine, the main research area is amine preparation green chem; aldehyde reductive amination cobalt nanocatalyst.

The use of non-noble metal catalysts with high activity is of great importance for organic transformations. Herein, nitrogen-doped carbon supported cobalt catalysts with high surface area up to 981.2 m2/g were prepared via the simple pyrolysis of cobalt coordinated organic polymers with silica as the hard template. The pyrolysis temperature showed a great effect on the structure and properties of the as-prepared catalysts. The Co@NC-800 catalyst with the pyrolysis temperature of 800 °C demonstrated a high activity for the selective reductive amination of carbonyl compounds RCHO (R = CH3(CH2)6, furan-2-yl, cyclohexyl, etc.) to primary amines RCH2NH2 with ammonia and hydrogen. Structurally-diverse primary amines with yields in the range from 81.8% to 100% were attained under the optimal conditions. The Co@NC-800 catalyst could be reused without the loss of its activity. The Co@NC-800 catalyst demonstrated comparable activity as the reported heterogeneous noble metal catalysts.

Journal of Catalysis published new progress about Aldehydes Role: RCT (Reactant), RACT (Reactant or Reagent). 3959-07-7 belongs to class bromides-buliding-blocks, and the molecular formula is C7H8BrN, Recommanded Product: 4-Bromobenzylamine.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Tlahuext-Aca, Adrian; Lee, Sarah Yunmi; Sakamoto, Shu; Hartwig, John F. published the artcile< Direct Arylation of Simple Arenes with Aryl Bromides by Synergistic Silver and Palladium Catalysis>, Quality Control of 401-78-5, the main research area is arene aryl bromide synergistic palladium silver catalyst regioselective arylation; biaryl preparation; C–H activation; aryl bromides; direct arylation; palladium and silver catalysts; synergistic catalysis.

The direct, catalytic arylation of simple arenes in small excess with aryl bromides was disclosed. The developed method did not require the assistance of directing groups and relies on a synergistic catalytic cycle in which phosphine-ligated silver complexes cleave the aryl C-H bond, while palladium catalysts enable the formation of the biaryl products. Mechanistic experiments, including kinetic isotope effects, competition experiments, and hydrogen-deuterium exchange, support a catalytic cycle in which cleavage of the C-H bond by silver is the rate-determining step.

ACS Catalysis published new progress about Aromatic hydrocarbons Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 401-78-5 belongs to class bromides-buliding-blocks, and the molecular formula is C7H4BrF3, Quality Control of 401-78-5.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Parthan, Anju; Kruse, Morgan; Yurgin, Nicole; Huang, Joice; Viswanathan, Hema N; Taylor, Douglas published the artcile< Cost effectiveness of denosumab versus oral bisphosphonates for postmenopausal osteoporosis in the US.>, Synthetic Route of 82-73-5, the main research area is .

BACKGROUND: In the US, 26 % of women aged ≥65 years, and over 50 % of women aged ≥85 years are affected with postmenopausal osteoporosis (PMO). Each year, the total direct health care costs are estimated to be $US12-18 billion. OBJECTIVE: The cost effectiveness of denosumab versus oral bisphosphonates in postmenopausal osteoporotic women from a US third-party payer perspective was evaluated. METHODS: A lifetime cohort Markov model was developed with seven health states: ‘well’, hip fracture, vertebral fracture, ‘other’ osteoporotic fracture, post-hip fracture, post-vertebral fracture, and dead. During each cycle, patients could have a fracture, remain healthy, remain in a post-fracture state or die. Relative fracture risk reductions, background fracture risks, mortality rates, treatment-specific persistence rate, utilities, and medical and drug costs were derived using published sources. Expected costs and quality-adjusted life years (QALYs) were estimated for generic alendronate, denosumab, branded risedronate, and branded ibandronate in the overall PMO population and high-risk subgroups: (a) ≥2 of the following risks: >70 years of age, bone mineral density (BMD) T score less than or equal to -3.0, and prevalent vertebral fracture; and (b) ≥75 years of age. Costs and QALYs were discounted at 3 % annually, and all costs were inflated to 2012 US dollars. Sensitivity analyses were conducted by varying parameters e.g., efficacies of interventions, costs, utilities, and the medication persistence ratio. RESULTS: In the overall PMO population, total lifetime costs for alendronate, denosumab, risedronate, and ibandronate were $US64,400, $US67,400, $US67,600 and $US69,200, respectively. Total QALYs were 8.2804, 8.3155, 8.2735 and 8.2691, respectively. The incremental cost-effectiveness ratio (ICER) for denosumab versus generic alendronate was $US85,100/QALY. Risedronate and ibandronate were dominated by denosumab. In the high-risk subgroup (a), total costs for alendronate, denosumab, risedronate and ibandronate were $US70,400, $US70,800, $US74,000 and $US76,900, respectively. Total QALYs were 7.2006, 7.2497, 7.1969 and 7.1841, respectively. Denosumab had an ICER of $US7,900/QALY versus generic alendronate and dominated all other strategies. Denosumab dominated all strategies in women aged ≥75 years. Base-case results between denosumab and generic alendronate were most sensitive to the relative risk of hip fracture for both drugs and the cost of denosumab. CONCLUSION: In each PMO population examined, denosumab represented good value for money compared with branded bisphosphonates. Furthermore, denosumab was either cost effective or dominant compared with generic alendronate in the high-risk subgroups.

Applied health economics and health policy published new progress about 82-73-5. 82-73-5 belongs to class bromides-buliding-blocks, and the molecular formula is C8H3BrO3, Synthetic Route of 82-73-5.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Smith, Alan; Tranter, E. Karen; Cain, Ronald B. published the artcile< Utilization of some halogenated aromatic acids by Norcardia. Effects on growth and enzyme induction>, Recommanded Product: 2-Bromo-4-nitrobenzoic acid, the main research area is ENZYME INDUCTION NOCARDIA; HALOGENS ARYL NOCARDIA; NOCARDIA ARYL HALOGENS.

Halogen analogs of benzoate and p-nitrobenzoate did not support growth of N. erythropolis. These analogs, when present together with the parent compounds, inhibited growth of the organism. The halogen analogs similarly inhibited oxidation of benzoate or p-nitrobenzoate by competent cells. Fluoroacetate and 2-fluoro-4-nitrobenzoate caused comparable inhibition of growth on p-nitrobenzoate and both led to some citrate accumulation. The induction of the p-nitrobenzoate-oxidation system was strongly inhibited by all the 2-halogeno-4-nitrobenzoates although the 2-fluoro and 2-chloro derivatives also acted as inducers. Halogen analogs of benzoate also induced the benzoate-oxidation system.

Biochemical Journal published new progress about Nocardia. 16426-64-5 belongs to class bromides-buliding-blocks, and the molecular formula is C7H4BrNO4, Recommanded Product: 2-Bromo-4-nitrobenzoic acid.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Picard, Franck; Barassin, Stephan; Mokhtarian, Armand; Hartmann, Rolf W. published the artcile< Synthesis and Evaluation of 2'-Substituted 4-(4'-Carboxy- or 4'-carboxymethylbenzylidene)-N-acylpiperidines: Highly Potent and in Vivo Active Steroid 5α-Reductase Type 2 Inhibitors>, Application In Synthesis of 128577-47-9, the main research area is acylpiperidine carboxybenzylidene preparation steroid reductase inhibitor.

Sixteen N-acylpiperidines I (R1 = Ph2CH, Ph2CHCH2, dicyclohexylmethyl, 1-adamantyl; R2 = H, F, MeO; R3 = H, HO2C; R4 = H, HO2C, HO2CCH2) and II (R5 = Ph2CH, Ph2N, Me3CO, 1-adamantyl), bearing carboxylic acid moieties, were synthesized and evaluated for inhibition of rat and human steroid 5α-reductase isoenzymes types 1 and 2. In the dicyclohexylacetyl series (R1 = dicyclohexylmethyl), fluorination in the 2-position of the benzene nucleus, exchange of the carboxy group by a carboxymethyl moiety, and combination of both structural modifications led to highly active inhibitors of the human type 2 isoenzyme [IC50 values: I [R2 = F, R3 = H, R4 = HO2C; (III)], 11 nM; I (R2 = R3 = H, R4 = HO2CCH2), 6 nM; I (R2 = F, R3 = H, R4 = HO2CCH2), 7 nM; finasteride, 5 nM]. In vivo all compounds tested markedly reduced the prostate weights in castrated testosterone-treated rats. Oral activity was shown for compound I (R1 = dicyclohexylmethyl, R2 = R3 = H, R4 = HO2C). From the finding that III is active in the rat, although it is a rather poor inhibitor of the rat enzyme and is a strong inhibitor of the human enzyme, it is concluded that it should be highly potent in men.

Journal of Medicinal Chemistry published new progress about Benign prostatic hyperplasia. 128577-47-9 belongs to class bromides-buliding-blocks, and the molecular formula is C9H8BrFO2, Application In Synthesis of 128577-47-9.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Zhang, Jingyu; Che, Jinxin; Luo, Xiaomin; Wu, Mingfei; Kan, Weijuan; Jin, Yuheng; Wang, Hanlin; Pang, Ao; Li, Cong; Huang, Wenhai; Zeng, Shenxin; Zhuang, Weihao; Wu, Yizhe; Xu, Yongjin; Zhou, Yubo; Li, Jia; Dong, Xiaowu published the artcile< Structural Feature Analyzation Strategies toward Discovery of Orally Bioavailable PROTACs of Bruton's Tyrosine Kinase for the Treatment of Lymphoma>, Computed Properties of 337536-14-8, the main research area is lymphoma BTR inhibitor PROTACs orally bioavailable.

Bruton’s tyrosine kinase proteolysis-targeting chimeras (BTK-PROTACs) have emerged as a promising approach to address the limitations of BTK inhibitors. However, conducting the rational discovery of orally bioavailable BTK-PROTACs presents significant challenges. In this study, dimensionality reduction anal. and model mol. validation were utilized to identify some key structural features for improving the oral absorption of BTK-PROTACs. The results were applied to optimize the newly discovered BTK-PROTACs B1 and B2. Compound C13 (I) was discovered with improved oral bioavailability, high BTK degradation activity, and selectivity. It exhibited inhibitory effects against different hematol. cancer cells and attenuated the BTK-related signaling pathway. The oral administration of C13 effectively reduced BTK protein levels and suppressed tumor growth. This study led to the discovery of a new orally bioavailable BTK-PROTAC for the treatment of lymphoma, and we hope that the strategy will find wide utility.

Journal of Medicinal Chemistry published new progress about Antitumor agents. 337536-14-8 belongs to class bromides-buliding-blocks, and the molecular formula is C9H8Br2O2, Computed Properties of 337536-14-8.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Liang, Tao; Zhou, Yi; Elhassan, Reham M.; Hou, Xuben; Yang, Xinying; Fang, Hao published the artcile< HDAC-Bax Multiple Ligands Enhance Bax-Dependent Apoptosis in HeLa Cells>, Category: bromides-buliding-blocks, the main research area is solid tumors HDAC Bax apoptosis antiproliferative cytotoxicity conformational activation.

Inspired by the synergistic effect of BTSA1 (a Bax activator) and SAHA (a histone deacetylase (HDAC) inhibitor) in HeLa cell growth suppression, a series of novel HDAC-Bax multiple ligands were designed rationally. Compound 23, which possesses similar HDAC inhibitory activity relative to SAHA and Bax affinity comparable to BTSA1, exhibits a superior growth suppression against HeLa cells, and its antiproliferative activities are 15-fold and 3-fold higher than BTSA1 and SAHA, resp. The better antiproliferative activity and lower cytotoxicity of compound 23(I) indicated that our HDAC-Bax multiple ligand design strategy achieved success. Further studies suggested that compound 23 could enhance Bax-dependent apoptosis by upregulating Bax, followed by inducing the conformational activation of Bax. To our knowledge, we first report HDAC-Bax multiple ligands and demonstrate a new paradigm for the treatment of solid tumors by enhancing Bax-dependent apoptosis.

Journal of Medicinal Chemistry published new progress about Antitumor agents. 20099-90-5 belongs to class bromides-buliding-blocks, and the molecular formula is C9H7BrO3, Category: bromides-buliding-blocks.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary