Day: October 20, 2021

Recently I am researching about ALPHA-5-BETA-1 INTEGRIN; PULMONARY-FIBROSIS; RECEPTOR; INTEGRIN-ALPHA-V-BETA-6; ALPHA(V)BETA(3); DERIVATIVES; BIPHENYLS; DISCOVERY; BILIARY, Saw an article supported by the . Published in WILEY-V C H VERLAG GMBH in WEINHEIM ,Authors: Hatley, RJD; Barrett, TN; Slack, RJ; Watson, ME; Baillache, DJ; Gruszka, A; Washio, Y; Rowedder, JE; Pogany, P; Pal, S; Macdonald, SJF. The CAS is 385-00-2. Through research, I have a further understanding and discovery of 2,6-Difluorobenzoic acid. HPLC of Formula: C7H4F2O2

Up to 45 % of deaths in developed nations can be attributed to chronic fibroproliferative diseases, highlighting the need for effective therapies. The RGD (Arg-Gly-Asp) integrin alpha v beta 1 was recently investigated for its role in fibrotic disease, and thus warrants therapeutic targeting. Herein we describe the identification of non-RGD hit small-molecule alpha v beta 1 inhibitors. We show that alpha v beta 1 activity is embedded in a range of published alpha 4 beta 1 (VLA-4) ligands; we also demonstrate how a non-RGD integrin inhibitor (of alpha 4 beta 1 in this case) was converted into a potent non-zwitterionic RGD integrin inhibitor (of alpha v beta 1 in this case). We designed urea ligands with excellent selectivity over alpha 4 beta 1 and the other alpha v integrins (alpha v beta 3, alpha v beta 5, alpha v beta 6, alpha v beta 8). In silico docking models and density functional theory (DFT) calculations aided the discovery of the lead urea series.

HPLC of Formula: C7H4F2O2. About 2,6-Difluorobenzoic acid, If you have any questions, you can contact Hatley, RJD; Barrett, TN; Slack, RJ; Watson, ME; Baillache, DJ; Gruszka, A; Washio, Y; Rowedder, JE; Pogany, P; Pal, S; Macdonald, SJF or concate me.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

Maffei, LP; Faravelli, T; Cavallotti, C; Pelucchi, M in [Maffei, Luna Pratali; Faravelli, Tiziano; Cavallotti, Carlo; Pelucchi, Matteo] Politecn Milan, CRECK Modelling Lab, Dept Chem Mat & Chem Engn G Natta, Pzza Leonardo da Vinci 32, I-20133 Milan, Italy published Electronic structure-based rate rules for ipso addition-elimination reactions on mono-aromatic hydrocarbons with single and double OH/CH3/OCH3/CHO/C2H5 substituents: a systematic theoretical investigation in 2020, Cited 91. COA of Formula: C8H10O2. The Name is 1,3-Dimethoxybenzene. Through research, I have a further understanding and discovery of 151-10-0.

The recent interest in bio-oils combustion and the key role of mono-aromatic hydrocarbons (MAHs) in existing kinetic frameworks, both in terms of poly-aromatic hydrocarbons growth and surrogate fuels formulation, motivates the current systematic theoretical investigation of one of the relevant reaction classes in MAHs pyrolysis and oxidation:ipsosubstitution by hydrogen. State-of-the-art theoretical methods and protocols implemented in automatized computational routines allowed to investigate 14 different potential energy surfaces involving MAHs with hydroxy and methyl single (phenol and toluene) and double (o-,m-,p-C6H4(OH)(2),o-,m-,p-CH3C6H4OH, ando-,m-,p-C6H4(CH3)(2)) substituents, providing rate constants for direct implementation in existing kinetic models. The accuracy of the adopted theoretical method was validated by comparison of the computed rate constants with the available literature data. Systematic trends in energy barriers, pre-exponential factors, and temperature dependence of the Arrhenius parameters were found, encouraging the formulation of rate rules for ipsosubstitutions on MAHs. The rules here proposed allow to extrapolate from a reference system the necessary activation energy and pre-exponential factor corrections for a large number of reactions from a limited set of electronic structure calculations. We were able to estimate rate constants for other 63 ipsoaddition-elimination reactions on di-substituted MAHs, reporting in total 75 rate constants for ipsosubstitution reactionso-,m-,p-R ‘ C6H4R + -> C6H5R + ‘, with R,R ‘ = OH/CH3/OCH3/CHO/C2H5, in the 300-2000 K range. Additional calculations performed for validation showed that the proposed rate rules are in excellent agreement with the rate constants calculated using the full computational protocol in the 500-2000 K range, generally with errors below 20%, increasing up to 40% in a few cases. The main results of this work are the successful application of automatized electronic structure calculations for the derivation of accurate rate constants for ipsosubstitution reactions on MAHs, and an efficient and innovative approach for rate rules formulation for this reaction class.

About 1,3-Dimethoxybenzene, If you have any questions, you can contact Maffei, LP; Faravelli, T; Cavallotti, C; Pelucchi, M or concate me.. COA of Formula: C8H10O2

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

Authors Goto, K; Tamai, H; Takeda, Y; Tanaka, HN; Mizuno, T; Imamura, A; Ishida, H; Kiso, M; Ando, H in AMER CHEMICAL SOC published article about 1ST TOTAL-SYNTHESIS; STEREOSELECTIVE-SYNTHESIS; NEURITOGENIC ACTIVITY; GANGLIOSIDE; ACID; FACILE; CONSTITUENTS; DERIVATIVES; CRINOIDEA; GLYCAN in [Tanaka, Hide-Nori; Ishida, Hideharu; Ando, Hiromune] Gifu Univ, Ctr Highly Adv Integrat Nano & Life Sci G CHAIN, Gifu 5011193, Japan; [Goto, Kenta; Tamai, Hideki; Takeda, Yoh; Mizuno, Takashi; Imamura, Akihiro; Ishida, Hideharu; Kiso, Makoto] Gifu Univ, Fac Appl Biol Sci, Dept Appl Bioorgan Chem, Gifu 5011193, Japan; [Kiso, Makoto; Ando, Hiromune] Kyoto Univ, Inst Integrated Cell Mat Sci WPI iCeMS, Kyoto 6068501, Japan in 2019, Cited 52. COA of Formula: C14H10O3. The Name is Benzoic anhydride. Through research, I have a further understanding and discovery of 93-97-0

The first total synthesis of three echinodermatous sialyl inositol phosphosphingolipids, which exhibit unusual neuritogenic activity in the absence of nerve growth factor, are reported. Highlights of the syntheses include 9-O-methylation on sialic acid, inter-residual amide bond formation between sialic acid residues, and highly stereo- and regioselective sialylation of inositol. A key phosphodiester linkage between the mono-, di-, and trisialyl inositols and ceramide was formed at a late state employing the phosphoramidite method.

COA of Formula: C14H10O3. About Benzoic anhydride, If you have any questions, you can contact Goto, K; Tamai, H; Takeda, Y; Tanaka, HN; Mizuno, T; Imamura, A; Ishida, H; Kiso, M; Ando, H or concate me.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

I found the field of Pharmacology & Pharmacy very interesting. Saw the article Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor published in 2020. SDS of cas: 385-00-2, Reprint Addresses Waaler, J (corresponding author), Univ Oslo, Inst Basic Med Sci, Ctr Excellence, Hybrid Technol Hub, N-0317 Oslo, Norway.; Waaler, J (corresponding author), Oslo Univ Hosp, Dept Immunol & Transfus Med, N-0424 Oslo, Norway.. The CAS is 385-00-2. Through research, I have a further understanding and discovery of 2,6-Difluorobenzoic acid

Tankyrases 1 and 2 are central biotargets in the WNT/beta-catenin signaling and Hippo signaling pathways. We have previously developed tankyrase inhibitors bearing a 1,2,4-triazole moiety and binding predominantly to the adenosine binding site of the tankyrase catalytic domain. Here we describe a systematic structure-guided lead optimization approach of these tankyrase inhibitors. The central 1,2,4-triazole template and trans-cyclobutyl linker of the lead compound 1 were left unchanged, while side-group East, West, and South moieties were altered by introducing different building blocks defined as point mutations. The systematic study provided a novel series of compounds reaching picomolar IC50 inhibition in WNT/beta-catenin signaling cellular reporter assay. The novel optimized lead 13 resolves previous atropisomerism, solubility, and Caco-2 efflux liabilities. 13 shows a favorable ADME profile, including improved Caco-2 permeability and oral bioavailability in mice, and exhibits antiproliferative efficacy in the colon cancer cell line COLO 320DM in vitro.

SDS of cas: 385-00-2. About 2,6-Difluorobenzoic acid, If you have any questions, you can contact Waaler, J; Leenders, RGG; Sowa, ST; Brinch, SA; Lycke, M; Nieczypor, P; Aertssen, S; Murthy, S; Galera-Prat, A; Damen, E; Wegert, A; Nazare, M; Lehtio, L; Krauss, S or concate me.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

Godugu, K; Gundala, TR; Bodapati, R; Yadala, VDS; Loka, SS; Nallagondu, CGR in [Godugu, Kumar; Gundala, Thrivikram Reddy; Yadala, Venkata Divya Sri; Loka, Subramanyam Sarma; Nallagondu, Chinna Gangi Reddy] Yogi Vemana Univ, Sch Phys Sci, Dept Chem, Kadapa 516003, Andhra Pradesh, India; [Bodapati, Ramakrishna] Univ Hyderabad, Sch Chem, Cent Univ PO, Hyderabad 500046, India published Synthesis, photophysical and electrochemical properties of donor-acceptor type hydrazinyl thiazolyl coumarins in 2020, Cited 108. COA of Formula: C9H10O3. The Name is 2,5-Dimethoxybenzaldehyde. Through research, I have a further understanding and discovery of 93-02-7.

A water-mediated MCR strategy has been developed for the synthesis of donor (D)-acceptor(A) type hydrazinyl thiazolyl coumarins (HTCs) (4) in excellent isolated yields (90-98%) from a three component reaction of aromatic aldehydes/ketones (1), thiosemicarbazide (2) and 3-(2-bromoacetyl)-2H-chromen-2-one (3) catalyzed by an environmentally compatible montmorillonite (MMT) K10 clay at RT for 20-40 min. The present MCR strategy has several advantages that include its wide-spread substrate scope, eco-compatibility, short reaction times and products that do not require chromatographic purification. Besides, the method is simple to perform, it is easy to construct C-N, C=N and C-S bonds in one pot and the reaction can be scaled up to a gram level. Moreover, the catalyst can be reused 7 times without significant change of activity. The photophysical properties of the synthesized D-A type HTCs are also studied and it was noticed that the fluorescence properties can be varied with the position of electron donating group on the aromatic ring of aldehyde/ketone of HTCs. Most of the compounds exhibited bright fluorescence in chloroform (1.0 x 10(-5) M) with emission maxima ranging from 409 to 511 nm and large Stokes shifts. Further, the HOMO and LUMO energy levels of the HTCs are found in the range from -5.65 eV to -5.22 eV and -2.67 eV to -2.17 eV, respectively, and in good agreement with the reported hole transporting materials.

COA of Formula: C9H10O3. About 2,5-Dimethoxybenzaldehyde, If you have any questions, you can contact Godugu, K; Gundala, TR; Bodapati, R; Yadala, VDS; Loka, SS; Nallagondu, CGR or concate me.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

Authors Haffner, CD; Charnley, AK; Aquino, CJ; Casillas, L; Convery, MA; Cox, JA; Elban, MA; Goodwin, NC; Gough, PJ; Haile, PA; Hughes, TV; Knapp-Reed, B; Kreatsoulas, C; Lakdawala, AS; Li, HJ; Lian, YQ; Lipshutz, D; Mehlmann, JF; Ouellette, M; Romano, J; Shewchuk, L; Shu, A; Votta, BJ; Zhou, HQ; Bertin, J; Marquis, RW in AMER CHEMICAL SOC published article about NOD1 VARIATION; IDENTIFICATION; ASSOCIATION; DOMAIN; SUSCEPTIBILITY; PEPTIDOGLYCAN; ACTIVATION; BINDING in [Haffner, Curt D.; Charnley, Adam K.; Casillas, Linda; Cox, Julie A.; Elban, Mark A.; Goodwin, Nicole C.; Gough, Peter J.; Haile, Pamela A.; Knapp-Reed, Beth; Kreatsoulas, Constantine; Lakdawala, Ami S.; Li, Huijie; Lian, Yiqian; Lipshutz, David; Mehlmann, John F.; Ouellette, Michael; Romano, Joseph; Shewchuk, Lisa; Shu, Arthur; Votta, Bartholomew J.; Zhou, Huiqiang; Bertin, John; Marquis, Robert W.] GlaxoSmithKline, 1250 South Collegeville Rd, Collegeville, PA 19426 USA; [Convery, Maire A.] GlaxoSmithKline, Med Res Ctr, Gunnels Wood Rd, Stevenage SG1 2NY, Herts, England; [Aquino, Christopher J.] CJAMedChem LLC, 1600 W Bromfield Dr, Hillsborough, NC 27599 USA; [Hughes, Terry V.] Janssen Res & Dev LLC, POB 776, Spring House, PA 19477 USA in 2019.0, Cited 34.0. Quality Control of 3-Methylbenzoic acid. The Name is 3-Methylbenzoic acid. Through research, I have a further understanding and discovery of 99-04-7

Herein we report the discovery of pyrazolocarboxamides as novel, potent, and kinase selective inhibitors of receptor interacting protein 2 kinase (RIP2). Fragment based screening and design principles led to the identification of the inhibitor series, and X-ray crystallography was used to inform key structural changes. Through key substitutions about the N1 and C5 N positions on the pyrazole ring significant kinase selectivity and potency were achieved. Bridged bicyclic pyrazolocarboxamide 11 represents a selective and potent inhibitor of RIP2 and will allow for a more detailed investigation of RIP2 inhibition as a therapeutic target for autoinflammatory disorders.

Quality Control of 3-Methylbenzoic acid. About 3-Methylbenzoic acid, If you have any questions, you can contact Haffner, CD; Charnley, AK; Aquino, CJ; Casillas, L; Convery, MA; Cox, JA; Elban, MA; Goodwin, NC; Gough, PJ; Haile, PA; Hughes, TV; Knapp-Reed, B; Kreatsoulas, C; Lakdawala, AS; Li, HJ; Lian, YQ; Lipshutz, D; Mehlmann, JF; Ouellette, M; Romano, J; Shewchuk, L; Shu, A; Votta, BJ; Zhou, HQ; Bertin, J; Marquis, RW or concate me.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

An article Surfactant-assisted assembly of nanoscale zinc coordination compounds to enhance tandem conversion reactions in water WOS:000493493400026 published article about METAL-ORGANIC FRAMEWORKS; HETEROGENEOUS CATALYSTS; SOLID CATALYSTS; NEF REACTION; SITE; POLYMERS; FABRICATION; LAYERS; HYDROGENATION; NANOPARTICLES in [Huang, Chao; Zhu, Kaifang; Zhang, Yingying; Lu, Guizhen; Mi, Liwei] Zhongyuan Univ Technol, Ctr Adv Mat Res, Zhengzhou 450007, Henan, Peoples R China; [Shao, Zhichao; Gao, Kuan; Hou, Hongwei] Zhengzhou Univ, Coll Chem & Mol Engn, Zhengzhou 450001, Henan, Peoples R China in 2019, Cited 62. The Name is 2,6-Difluorobenzoic acid. Through research, I have a further understanding and discovery of 385-00-2. Category: isothiazole

Precise control over the morphology and size of coordination polymers (CPs) is crucial for extending these inorganic-organic materials to many advanced applications, in particular for heterogeneous catalysis. In this work, two Zn-based CPs, {[Zn-3(idbt)(2)(4,4 ‘-dmbpy)(2)]center dot H2O}(n) (1) and {[Zn-3(idbt)(2)(H2O)(3)]center dot H2O}(n) (2) (H(3)idbt = 5,5 ‘-(1H-imidazole-4,5-diyl)-bis-(2H-tetrazole), 4,4 ‘-dmbpy = 4,4 ”-dimethyl-2,2 ‘-bipyridine), were synthesized through solvothermal reactions. The morphologies and particle sizes of 1 and 2 could be controlled from large scale to nanoscale by regulating the amount of poly(vinyl alcohol) (PVA). Furthermore, for the conversion reactions of nitromethylbenzenes into benzoic acids, the catalytic properties of nanoscale 1 and 2 were much more efficient than those of large size of 1 and 2, because of the benefit of readily accessible active sites in the nanoscale sized particles, which provide a tunable and functionalizable platform for the conversion reaction by minimizing the diffusion distance but do little for the selectivity.

Category: isothiazole. About 2,6-Difluorobenzoic acid, If you have any questions, you can contact Huang, C; Zhu, KF; Zhang, YY; Lu, GZ; Shao, ZC; Gao, K; Mi, LW; Hou, HW or concate me.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

In 2019.0 EUR J MED CHEM published article about RESPONSE-SURFACE METHODOLOGY; KABACHNIK-FIELDS REACTION; ONE-POT SYNTHESIS; ANTITUMOR ACTIVITIES; PHOSPHONATE DERIVATIVES; PLATINUM(II) COMPLEXES; CELL BIOLOGY; CYTOTOXICITY; MECHANISM; TRIFLUOROMETHANESULFONATE in [Ewies, Ewies F.; El-Hussieny, Marwa; El-Sayed, Naglaa F.] Natl Res Ctr, Organometall & Organometalloid Chem Dept, 33 ElBohouth St, Giza 12622, Egypt; [Fouad, Marwa A.] Cairo Univ, Fac Pharm, Pharmaceut Chem Dept, Kasr El Aini St, Cairo 11562, Egypt in 2019.0, Cited 84.0. The Name is 2,5-Dimethoxybenzaldehyde. Through research, I have a further understanding and discovery of 93-02-7. Safety of 2,5-Dimethoxybenzaldehyde

alpha-aminophosphonate oxadiazoles (5a-m) were prepared in high yields by reacting of 1,3,4-oxadiazole acetohydrazide (3) with appropriate aldehydes and diethyl phosphite under Kabachnik-Fields conditions using Iron triflate as a catalyst. The reaction conditions were optimized using D-optimal experimental design. Possible reaction mechanisms were considered, and structures of the new products were based upon compatible elementary and spectroscopic evidence. In vitro antitumor activities of these compounds were evaluated against human cancer cell lines of colon (HCT116), breast (MCF7) and liver (HepG2) and compared with anticancer drug, Doxorubicin, employing standard MIT assay. Compounds 5i and 5l demonstrated good antiproliferative activities against HCT116 tumor cells comparable to doxorubicin with low cytotoxicity towards normal fetal colon cell (FHC). Additionally, their capacity to activate apoptosis cascade was studied in HCT116 cell line by investigating the activation of proteolytic caspases cascade, the levels of Cytochrome C, Bax and Bcl-2. Active caspase-3 level was enhanced by 6-8-folds in HCT116 cell line when stimulated with compounds 5i and 5l compared to the control. The level of Caspases 8 & 9 was also increased signifying that intrinsic and extrinsic pathways are both activated. They also induced Bax and down regulated Bcl-2 protein level in addition to over-expressing Cytochrome C level in HCT116 cell line. Also, HCT116 cell cycle was mainly arrested at the Pre-G1 and G2/M phases when treated with compounds 5i and 5l. (C) 2019 Elsevier Masson SAS. All rights reserved.

Safety of 2,5-Dimethoxybenzaldehyde. About 2,5-Dimethoxybenzaldehyde, If you have any questions, you can contact Ewies, EF; El-Hussieny, M; El-Sayed, NF; Fouad, MA or concate me.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

An article Palladium Catalyzed Tandem Reaction of Oxabenzonorbornadienes with Anhydrides WOS:000457450900020 published article about RING-OPENING REACTIONS; OXABICYCLIC ALKENES; 2+2 CYCLOADDITIONS; BICYCLIC ALKENES; BORONIC ACIDS; ASYMMETRIC CYCLODIMERIZATION; HETEROBICYCLIC ALKENES; AZABICYCLIC ALKENES; GRIGNARD-REAGENTS; ARYLBORONIC ACIDS in [Zou, Lingling; Sun, Weiqing; Khan, Ruhima; Lv, Haiping; Xu, Jianbin; Fan, Baomin] Yunnan Minzu Univ, YMU HKBU Joint Lab Tradit Nat Med, Kunming 650500, Yunnan, Peoples R China; [Yang, Yong; Zhan, Yong] Chongqing Acad Chinese Mat Med, Chongqing 400065, Peoples R China; [Fan, Baomin] Yunnan Minzu Univ, Key Lab Chem Ethn Med Resources, Kunming 650500, Yunnan, Peoples R China in 2019, Cited 63. Formula: C14H10O3. The Name is Benzoic anhydride. Through research, I have a further understanding and discovery of 93-97-0

Palladium catalyzed ring-opening reaction of oxabenzonorbornadienes with anhydrides, leading to the synthesis of the di- and trimerization products in a single step have been demonstrated. The dimerization product was obtained as the major product as compared to the trimer. The reaction proceeded in the absence of additional ligands. The effect of different palladium catalysts, bases, and solvents on the yield of the reaction has been studied. The scope of the developed protocol was investigated based on various oxabicyclic alkenes and different anhydrides.

Formula: C14H10O3. About Benzoic anhydride, If you have any questions, you can contact Zou, LL; Sun, WQ; Khan, R; Lv, HP; Yang, Y; Xu, JB; Zhan, Y; Fan, BM or concate me.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

In 2020 ANGEW CHEM INT EDIT published article about N-C CLEAVAGE; ACYL-TRANSFER REAGENTS; VISIBLE-LIGHT; DECARBONYLATIVE BORYLATION; NICKEL; CHLORIDES; PHTHALIMIDES; THIOPHENE; ARYLATION; KETONES in [Lee, Geun Seok; Won, Joonghee; Choi, Seulhui; Baik, Mu-Hyun; Hong, Soon Hyeok] Korean Adv Inst Sci & Technol KAIST, Dept Chem, Daejeon 34141, South Korea; [Lee, Geun Seok] Seoul Natl Univ, Coll Nat Sci, Dept Chem, Seoul 08826, South Korea; [Won, Joonghee; Choi, Seulhui; Baik, Mu-Hyun] Inst Basic Sci IBS, Ctr Catalyt Hydrocarbon Functionalizat, Daejeon 34141, South Korea in 2020, Cited 89. The Name is Benzoic anhydride. Through research, I have a further understanding and discovery of 93-97-0. Computed Properties of C14H10O3

The utilizations of omnipresent, thermodynamically stable amides and aliphatic C(sp(3))-H bonds for various functionalizations are ongoing challenges in catalysis. In particular, the direct coupling between the two functional groups has not been realized. Here, we report the synergistic activation of the two challenging bonds, the amide C-N and unactivated aliphatic C(sp(3))-H, via metallaphotoredox catalysis to directly acylate aliphatic C-H bonds utilizing amides as stable and readily accessible acyl surrogates. N-acylsuccinimides served as efficient acyl reagents for the streamlined synthesis of synthetically useful ketones from simple C(sp(3))-H substrates. Detailed mechanistic investigations using both computational and experimental mechanistic studies were performed to construct a detailed and complete catalytic cycle. The origin of the superior reactivity of the N-acylsuccinimides over other more reactive acyl sources such as acyl chlorides was found to be an uncommon reaction pathway which commences with C-H activation prior to oxidative addition of the acyl substrate.

Computed Properties of C14H10O3. About Benzoic anhydride, If you have any questions, you can contact Lee, GS; Won, J; Choi, S; Baik, MH; Hong, SH or concate me.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com