40299-87-4

Usage

Uses

Used in Pharmaceutical Industry:
CHEMBRDG-BB 4023671 is used as a pharmaceutical intermediate for the production of drugs for the treatment of photodynamic therapy. It aids in the development of medications that can effectively target and treat various conditions.
Used in Diagnostics:
In the medical field, CHEMBRDG-BB 4023671 is used in the diagnosis and treatment of certain types of cancer. Its ability to induce the production of porphyrins in cells allows for more accurate detection and monitoring of cancerous tissues.
Used in Oncology:
CHEMBRDG-BB 4023671 is utilized in the management of bladder cancer and actinic keratosis. It enhances the effectiveness of photodynamic therapy, a non-invasive treatment that uses light to activate a drug that has been applied to or injected into the body, thereby destroying cancer cells.
Used in Agriculture:
In the agricultural industry, CHEMBRDG-BB 4023671 serves as a plant growth regulator. It helps to control and optimize plant growth, leading to increased crop yields and improved plant health.
Used in Synthesis of Herbicides and Pesticides:
Furthermore, CHEMBRDG-BB 4023671 is used in the synthesis of herbicides and pesticides. Its incorporation into these products contributes to more effective control of weeds and pests, ensuring healthier crops and reduced agricultural losses.

InChI:InChI=1/C6H10BrNO2/c7-5-6(9)8-1-3-10-4-2-8/h1-5H2

Upstream product

• 110-91-8 morpholine 
• 22118-09-8 2-bromoacetyl chloride 
• 598-21-0 2-Bromoacetyl bromide 
• 13094-51-4 bromoacetic anhydride 
• 79-08-3 bromoacetic acid 
• 1696-20-4 4-acetylmorpholine 

Downstream Products

• 138484-07-8 N-(2(R)-hydroxy-1(S)-indanyl)-5(S)-<(tert-butyloxycarbonyl)amino>-4(S)-hydroxy-6-phenyl-2(R)-<<4-<2-oxo-2-(4-morpholinyl)ethoxy>phenyl>methyl>hexanamide 
• 137860-76-5 4'-[1-Methyl-5-(2-morpholin-4-yl-2-oxo-ethoxy)-3-propyl-1H-pyrazol-4-ylmethyl]-biphenyl-2-carbonitrile 
• 137860-64-1 4'-[5-(2-Morpholin-4-yl-2-oxo-ethoxy)-3-propyl-1-(2,2,2-trifluoro-ethyl)-1H-pyrazol-4-ylmethyl]-biphenyl-2-carbonitrile 
• 178674-91-4 1-Morpholin-4-yl-2-(2-nitro-benzenesulfonyl)-ethanone 

Relevant academic research and scientific papers

New calcium-selective smart contrast agents for magnetic resonance imaging

Calcium plays a vital role in the human body and especially in the central nervous system. Precise maintenance of Ca2+ levels is very crucial for normal cell physiology and health. The deregulation of calcium homeostasis can lead to neuronal cell death and brain damage. To study this functional role played by Ca2+ in the brain noninvasively by using magnetic resonance imaging, we have synthesized a new set of Ca2+-sensitive smart contrast agents (CAs). The agents were found to be highly selective to Ca 2+ in the presence of other competitive anions and cations in buffer and in physiological fluids. The structure of CAs comprises Gd3+-DO3A (DO3A=1,4,7-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecane) coupled to a Ca2+ chelator o-amino phenol-N,N,O-triacetate (APTRA). The agents are designed to sense Ca2+ present in extracellular fluid of the brain where its concentration is relatively high, that is, 1.2-0.8 mM. The determined dissociation constant of the CAs to Ca2+ falls in the range required to sense and report changes in extracellular Ca2+ levels followed by an increase in neural activity. In buffer, with the addition of Ca2+ the increase in relaxivity ranged from 100-157 %, the highest ever known for any T1-based Ca2+-sensitive smart CA. The CAs were analyzed extensively by the measurement of luminescence lifetime measurement on Tb 3+ analogues, nuclear magnetic relaxation dispersion (NMRD), and 17O NMR transverse relaxation and shift experiments. The results obtained confirmed that the large relaxivity enhancement observed upon Ca 2+ addition is due to the increase of the hydration state of the complexes together with the slowing down of the molecular rotation and the retention of a significant contribution of the water molecules of the second sphere of hydration. Smart Ca2+ sensing in the brain: To study Ca2+ in the brain noninvasively by magnetic resonance imaging, a new set of Ca2+-sensitive smart contrast agents (CAs) have been synthesized. The agents were found to be highly selective to Ca2+ in the presence of other competitive anions and cations in buffer and in physiological fluids. The determined dissociation constant of the CAs to Ca 2+ falls in the range required to sense and report changes in extracellular Ca2+ levels in response to neural activity (see figure). Copyright

Low toxicity functionalised imidazolium salts for task specific ionic liquid electrolytes in dye-sensitised solar cells: A step towards less hazardous energy production

Novel solvent free task specific ionic liquid (TSIL) electrolytes for dye sensitised solar cells (DSSC) were synthesised and tested. Of great concern is the replacement of low-moderate toxicity second generation ILs, with high toxicity third generation TSILs. As most 1-butyl-3-methylimidazolium (Bmim) and especially 1-ethyl-3-methylimidazolium (Emim) based ILs have low toxicity, the designing of replacement TSILs of comparable toxicity is a challenge. Structural features of TSIL investigated herein were incorporation of heteroatoms into the side chain of imidazolium cations (i.e. ether, ester and amide) and anion (bromide, iodide, and triflimide [NTf2]). Preliminary toxicity screening against 20 microorganisms (8 bacteria and 12 fungi) found that all ILs, imidazolium salts, N-butylbenzimidazole (NBB) and guanidinium thiocyanate (GNCS) do not exhibit high antimicrobial toxicity. However NBB and a pentyl ester substituted IL displayed moderate toxicity to several strains of bacteria and fungi. Further toxicity testing to establish IC50 values shows several novel TSIL compounds and imidazolium salts are in fact less toxic to microorganisms (e.g. bacteria) than commonly used 1-ethyl-3-methylimidazolium iodide (EmimI) and 1,3-dimethylimidazolium iodide (DmimI). We have demonstrated that the presence of ether and either ester or amide groups in the structure of the cation of the TSIL and imidazolium salts reduces antimicrobial toxicity, which is consistent with the lowering of the lipophilicity of ILs. Iodide and bromide analogues have lower toxicity than the NTf2 examples in this study. The DSSC performance using these "greener" ILs in place of the standard EmimI compare quite favourably. Two low antibacterial toxicity iodide examples exhibit photocurrents of 9.27 mA cm-2 and 8.85 mA cm -2, respectively, achieving promising efficiencies of 3.39% and 3.31%, respectively (EmimI = 4.94%). DSSC performance is further improved by 15% minimum to 66% maximum, depending on IL chosen, by the presence of small amounts of moisture and DSSCs employing a low antibacterial toxicity iodide TSIL or imidazolium salt can surpass the performance of dry EmimI. Of note the DSSC containing TSIL NTf2 examples, performed poorly compared to the halide analogues, with the outcome that the most toxic TSILs under investigation are also the least preferred based on performance. the Partner Organisations 2014.

Exploring packing features of N-substituted acridone derivatives: Synthesis and X-ray crystallography studies

The title compounds include an acridone as a parent molecule in which nitrogen is linked to other nitrogen-containing heterocyclic molecules through two carbon chain alkyl linkers connected by a C—N single bond. These acridone derivatives crystallized as Triclinic, Monoclinic, Tetragonal, and Orthorhombic having space group P1, P21/c, I41/a, Pca21, respectively at T = 273 K. In the present work, synthesis and single-crystal X-ray crystallographic study of four novel acridone derivatives are reported from the perspective of crystal engineering. This work is based on the comprehensive analysis of Hirshfeld surfaces, 2D fingerprint plots, and DFT studies. The single-crystal structure analysis showed that compounds are connected by various intermolecular interactions such as C – H?O, C – H?C/π, and π?π (C?C) stacking interactions, which are accountable for the arrangement and amplification of molecular assembly. The DFT studies using the B3LYP functional with the 6-311++ G (d,p) basis set are employed to compare the experimental results with theoretically obtained molecular parameters. The HOMO and LUMO analyzes were used to elucidate information regarding molecular reactivity and charge transfer within the molecule.

Benzofuran substituted amide compound as well as preparation method and application thereof

The invention relates to a benzofuran substituted amide compound as well as a preparation method and application thereof. The chemical structural general formula of the benzofuran substituted amide compound is represented by a formula VII. The invention discloses the structural general formula, a synthetic route and a preparation method of the benzofuran substituted amide compound, an application of the benzofuran substituted amide compound in a pesticide composition and an application of the benzofuran substituted amide compound in prevention and treatment of plant diseases in agriculture, forestry and horticulture when the benzofuran substituted amide compound is combined with a bactericide.

Biomimetic synthesis and anti-inflammatory evaluation of violacin A analogues

Violacin A, a chromanone derivative, isolated from a fermentation broth of Streptomyces violaceoruber, has excellent anti-inflammatory potential. Herein, a biogenetically modeled approach to synthesize violacin A and twenty-five analogues was described, which involved the preparation of aromatic polyketide precursor through Claisen condensation and its spontaneous cyclization. The inhibitory effect on nitric oxide (NO) production of all synthetic molecules was evaluated by lipopolysaccharide (LPS)-induced Raw264.7 cells. The results revealed that introduction of aliphatic amine moieties on C-7 obviously improved the anti-inflammation effect of violacin A, and also the aromatic ether instead of ketone group at side chain was favorable to increase the activity. Among them, analogue 7a and 16d were screened as the most effective anti-inflammatory candidates. Molecular mechanism research revealed that 7a and 16d acquired anti-inflammatory ability due to the inhibition of NF-κB signaling pathway.

Development of Selective Steroid Inhibitors for the Glucose-6-phosphate Dehydrogenase from Trypanosoma cruzi

Chagas disease is a parasitic infection affecting millions of people across Latin America, imposing a dramatic socioeconomic burden. Despite the availability of drugs, nifurtimox and benznidazole, lack of efficacy and incidence of side-effects prompt the identification of novel, efficient, and affordable drug candidates. To address this issue, one strategy could be probing the susceptibility of Trypanosoma parasites toward NADP-dependent enzyme inhibitors. Recently, steroids of the androstane group have been described as highly potent but nonselective inhibitors of parasitic glucose-6-phosphate dehydrogenase (G6PDH). In order to promote selectivity, we have synthesized and evaluated 26 steroid derivatives of epiandrosterone in enzymatic assays, whereby 17 compounds were shown to display moderate to high selectivity for T. cruzi over the human G6PDH. In addition, three compounds were effective in killing intracellular T. cruzi forms infecting rat cardiomyocytes. Altogether, this study provides new SAR data around G6PDH and further supports this target for treating Chagas disease.

Synthesis, anticancer, and computational studies of 1, 3, 4-oxadiazole-purine derivatives

Theophylline-7-acetic acid (acefylline) (3) and its derivatives are pharmacologically active compounds and generally recognized as bronchodilators for the treatment of respiratory diseases like acute asthma for over 70 years. In this article, synthesis of

Synthesis and characterization of a new class of phenothiazine molecules with 10H-substituted morpholine & piperidine derivatives: A structural insight

A series of 10H-substituted phenothiazine-based molecules were prepared by the base-catalyzed reactions. The synthesized compounds are characterized by Mass spectroscopy, NMR, and SCXRD to examine the role of different functional groups involved in the intermolecular interactions and conformational geometries. The crystal packing of the compounds is governed by O–H?O, C–H?O, and π–π interactions. A complete understanding of the intermolecular interactions is studied employing the Hirshfeld analysis, 2D Fingerprint plot. Furthermore, the density functional theory (DFT/B3LYP) method at the 6–311++G(d,p) basis set was performed to support and compare experimental & theoretical geometrical parameters of phenothiazine derivatives.

Usnic Acid Enaminone-Coupled 1,2,3-Triazoles as Antibacterial and Antitubercular Agents

(+)-Usnic acid, a product of secondary metabolism in lichens, has displayed a broad range of biological properties such as antitumor, antimicrobial, antiviral, anti-inflammatory, and insecticidal activities. Interested by these pharmacological activities and to tap into its potential, we herein present the synthesis and biological evaluation of new usnic acid enaminone-conjugated 1,2,3-triazoles 10-44 as antimycobacterial agents. (+)-Usnic acid was condensed with propargyl amine to give usnic acid enaminone 8 with a terminal ethynyl moiety. It was further reacted with various azides A1-A35 under copper catalysis to give triazoles 10-44 in good yields. Among the synthesized compounds, saccharin derivative 36 proved to be the most active analogue, inhibiting Mycobacterium tuberculosis (Mtb) at an MIC value of 2.5 μM. Analogues 16 and 27, with 3,4-difluorophenacyl and 2-acylnaphthalene units, respectively, inhibited Mtb at MIC values of 5.4 and 5.3 μM, respectively. Among the tested Gram-positive and Gram-negative bacteria, the new derivatives were active on Bacillus subtilis, with compounds 18 [3-(trifluoromethyl)phenacyl] and 29 (N-acylmorpholinyl) showing inhibitory concentrations of 41 and 90.7 μM, respectively, while they were inactive on the other tested bacterial strains. Overall, the study presented here is useful for converting natural (+)-usnic acid into antitubercular and antibacterial agents via incorporation of enaminone and 1,2,3-triazole functionalities.

NOVEL COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF FIBROSIS

The present invention discloses compounds according to Formula (I) Wherein R1, R2, L, A1, A2, A3, Cy and the subscript n are as defined herein. The present invention relates to antagonists compounds of sphingosine 1-phosphate (SIP) receptor, methods for their production, pharmaceutical compositions comprising the same, and methods of treatment using the same, for the prophylaxis and/or treatment of diseases involving fibrotic diseases, inflammatory diseases, respiratory diseases, autoimmune diseases, metabolic diseases, cardiovascular diseases, and/or proliferative diseases by administering the compound of the invention.