Tag: M.W=150-200

An article Discovery of Potent, Reversible, and Competitive Cruzain Inhibitors with Trypanocidal Activity: A Structure-Based Drug Design Approach WOS:000516665600059 published article about CHAGAS-DISEASE; CYSTEINE PROTEASE; LIGAND EFFICIENCY; DOCKING; LEADS; STRAINS in [de Souza, Mariana L.; Ferreira, Leonardo L. G.; Magalhaes, Luma G.; Krogh, Renata; Oliva, Glaucius; Andricopulo, Adriano D.] Univ Sao Paulo, Phys Inst Sao Carlos, Lab Med & Computat Chem, BR-13563120 Sao Carlos, SP, Brazil; [Rezende Junior, Celso de Oliveira; Espinoza Chavez, Rocio Marisol; Slafer, Brian W.; Dias, Luiz Carlos] Univ Estadual Campinas, Inst Chem, BR-13084971 Campinas, SP, Brazil; [Ferreira, Rafaela S.] Univ Fed Minas Gerais, Dept Biochem & Immunol, BR-31270901 Belo Horizonte, MG, Brazil; [Cruz, Fabio Cardoso] Univ Fed Sao Paulo, Dept Pharmacol, BR-04023062 Sao Paulo, SP, Brazil in 2020, Cited 38. Category: indole-building-block. The Name is 3-(Trifluoromethyl)phenol. Through research, I have a further understanding and discovery of 98-17-9

A virtual screening conducted with nearly 4 000 000 compounds from lead-like and fragment-like subsets enabled the identification of a small-molecule inhibitor (1) of the Trypanosoma cruzi cruzain enzyme, a validated drug target for Chagas disease. Subsequent comprehensive structure-based drug design and structure-activity relationship studies led to the discovery of carbamoyl imidazoles as potent, reversible, and competitive cruzain inhibitors. The most potent carbamoyl imidazole inhibitor (45) exhibited high affinity with a K-i value of 20 nM, presenting both in vitro and in vivo activity against T. cruzi. Furthermore, the most promising compounds reduced parasite burden in vivo and showed no toxicity at a dose of 100 mg/kg. These carbamoyl imidazoles are structurally attractive, nonpeptidic, and easy to prepare and synthetically modify. Finally, these results further advance our understanding of the noncovalent mode of inhibition of this pharmaceutically relevant enzyme, building strong foundations for drug discovery efforts.

Category: indole-building-block. About 3-(Trifluoromethyl)phenol, If you have any questions, you can contact de Souza, ML; Rezende , CD; Ferreira, RS; Chavez, RME; Ferreira, LLG; Slafer, BW; Magalhaes, LG; Krogh, R; Oliva, G; Cruz, FC; Dias, LC; Andricopulo, AD or concate me.

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles

An article Rhodium-Catalyzed ortho-Selective Carbene C-H Insertion of Unprotected Phenols Directed by a Transient Oxonium Ylide Intermediate WOS:000513082700030 published article about BOND FUNCTIONALIZATION; DIAZO-COMPOUNDS; N-TOSYLHYDRAZONES; ORTHO-ARYLATION; ALKENYLATION; ACTIVATION; ALKYLATION; LIGANDS; DIAZOESTERS; OLEFINS in [Guo, Rui-Ting; Zhang, Ya-Lin; Tian, Jun-Jie; Zhu, Ke-Yu; Wang, Xiao-Chen] Nankai Univ, Tianjin, Peoples R China in 2020, Cited 56. Category: indole-building-block. The Name is 3-(Trifluoromethyl)phenol. Through research, I have a further understanding and discovery of 98-17-9

ortho-Selective carbene C-H insertion of unprotected phenols is achieved with dimethyl diazomalonate under the catalysis of [Rh(COD)Cl](2). After the C-H insertion, subsequent cyclization and electrophilic addition of another carbene molecule affords tris-carboxylate-substituted 2-benzofuranones as the final reaction products. The enantioselective variant has been developed with the use of chiral diene ligands. Mechanistic experiments indicate that a transient oxonium ylide directing group might be responsible for the regiocontrol at the C-H activation step.

Category: indole-building-block. About 3-(Trifluoromethyl)phenol, If you have any questions, you can contact Guo, RT; Zhang, YL; Tian, JJ; Zhu, KY; Wang, XC or concate me.

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles

I found the field of Biochemistry & Molecular Biology; Chemistry very interesting. Saw the article Regioselective Monobromination of Phenols with KBr and ZnAl-BrO3–Layered Double Hydroxides published in 2020. Computed Properties of C7H5F3O, Reprint Addresses Wang, LG; Hu, J (corresponding author), Zhejiang Univ Technol, Coll Chem Engn, Hangzhou 310004, Peoples R China.. The CAS is 98-17-9. Through research, I have a further understanding and discovery of 3-(Trifluoromethyl)phenol

The regioselective mono-bromination of phenols has been successfully developed with KBr and ZnAl-BrO3–layered double hydroxides (abbreviated as ZnAl-BrO3–LDHs) as brominating reagents. The para site is much favorable and the ortho site takes the priority if para site is occupied. This reaction featured with excellent regioselectivity, cheap brominating reagents, mild reaction condition, high atom economy, broad substrate scope, and provided an efficient method to synthesize bromophenols.

Computed Properties of C7H5F3O. About 3-(Trifluoromethyl)phenol, If you have any questions, you can contact Wang, LG; Feng, C; Zhang, Y; Hu, J or concate me.

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles

Authors Kumari, M; Tahlan, S; Narasimhan, B; Ramasamy, K; Lim, SM; Shah, SAA; Mani, V; Kakkar, S in BMC published article about in [Kumari, Mukesh; Tahlan, Sumit; Narasimhan, Balasubramanian; Kakkar, Saloni] Maharshi Dayanand Univ, Fac Pharmaceut Sci, Rohtak 124001, Haryana, India; [Ramasamy, Kalavathy; Lim, Siong Meng; Shah, Syed Adnan Ali] Univ Teknol MARA UiTM, Fac Pharm, Bandar Puncak Alam 42300, Selangor Darul, Malaysia; [Ramasamy, Kalavathy; Lim, Siong Meng] Univ Teknol MARA UiTM, Collaborat Drug Discovery Res CDDR Grp, Pharmaceut Life Sci Community Res, Shah Alam 40450, Selangor Darul, Malaysia; [Shah, Syed Adnan Ali] Univ Teknol MARA UiTM, Atta Ur Rahman Inst Nat Prod Discovery AuRIns, Puncak Alam Campus, Bandar Puncak Alam 42300, Selangor Darul, Malaysia; [Mani, Vasudevan] Qassim Univ, Dept Pharmacol & Toxicol, Coll Pharm, Buraydah 51452, Saudi Arabia in 2021.0, Cited 27.0. Name: 3,4-Dimethoxybenzaldehyde. The Name is 3,4-Dimethoxybenzaldehyde. Through research, I have a further understanding and discovery of 120-14-9

Background Triazole is an important heterocyclic moiety that occupies a unique position in heterocyclic chemistry, due to its large number of biological activities. It exists in two isomeric forms i.e. 1,2,4-triazole and 1,2,3-triazole and is used as core molecule for the design and synthesis of many medicinal compounds. 1,2,4-Triazole possess broad spectrum of therapeutically interesting drug candidates such as analgesic, antiseptic, antimicrobial, antioxidant, anti-urease, anti-inflammatory, diuretics, anticancer, anticonvulsant, antidiabetic and antimigraine agents. Methods The structures of all synthesized compounds were characterized by physicochemical properties and spectral means (IR and NMR). The synthesized compounds were evaluated for their in vitro antimicrobial activity against Gram-positive (B. subtilis), Gram-negative (P. aeruginosa and E. coli) bacterial and fungal (C. albicans and A. niger) strains by tube dilution method using ciprofloxacin, amoxicillin and fluconazole as standards. In-vitro antioxidant and anti-urease screening was done by DPPH assay and indophenol method, respectively. The in-vitro anticancer evaluation was carried out against MCF-7 and HCT116 cancer cell lines using 5-FU as standards. Results, discussion and conclusion The biological screening results reveal that the compounds T-5 (MICBS, EC = 24.7 mu M, MICPA, (CA) = 12.3 mu M) and T-17 (MICAN = 27.1 mu M) exhibited potent antimicrobial activity as comparable to standards ciprofloxacin, amoxicillin (MICCipro = 18.1 mu M, MICAmo = 17.1 mu M) and fluconazole (MICFlu = 20.4 mu M), respectively. The antioxidant evaluation showed that compounds T-2 (IC50 = 34.83 mu g/ml) and T-3 (IC50 = 34.38 mu g/ml) showed significant antioxidant activity and comparable to ascorbic acid (IC50 = 35.44 mu g/ml). Compounds T-3 (IC50 = 54.01 mu g/ml) was the most potent urease inhibitor amongst the synthesized compounds and compared to standard thiourea (IC50 = 54.25 mu g/ml). The most potent anticancer activity was shown by compounds T-2 (IC50 = 3.84 mu M) and T-7 (IC50 = 3.25 mu M) against HCT116 cell lines as compared to standard 5-FU (IC50 = 25.36 mu M).

About 3,4-Dimethoxybenzaldehyde, If you have any questions, you can contact Kumari, M; Tahlan, S; Narasimhan, B; Ramasamy, K; Lim, SM; Shah, SAA; Mani, V; Kakkar, S or concate me.. Name: 3,4-Dimethoxybenzaldehyde

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles

Formula: C9H10O3. Authors Wang, L; Wang, YY; Tao, Y; Zhang, NN; Li, SB in ELSEVIER published article about in [Wang, Liang; Tao, Yu; Zhang, Nana; Li, Shubai] Changzhou Vocat Inst Engn, Sch Chem & Pharmaceut Engn, Changzhou 213164, Peoples R China; [Wang, Yaoyao] Changzhou Univ, Sch Petrochem Engn, Jiangsu Key Lab Adv Catalyt Mat & Technol, Changzhou 213164, Peoples R China in 2021, Cited 30. The Name is 3,4-Dimethoxybenzaldehyde. Through research, I have a further understanding and discovery of 120-14-9

Nickel-catalyzed reduction of (het)arenecarboxylic acids with hydrosilanes in the presence of dimethyl dicarbonate as the activator affords the corresponding aldehydes. The role of the activator is the conversion of the acids into their anhydrides undergoing C?O cleavage. The good yields were achieved in case of substrates bearing electron-donating and electron-neutral groups.

Formula: C9H10O3. About 3,4-Dimethoxybenzaldehyde, If you have any questions, you can contact Wang, L; Wang, YY; Tao, Y; Zhang, NN; Li, SB or concate me.

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles

An article Discovery of Potent, Reversible, and Competitive Cruzain Inhibitors with Trypanocidal Activity: A Structure-Based Drug Design Approach WOS:000516665600059 published article about CHAGAS-DISEASE; CYSTEINE PROTEASE; LIGAND EFFICIENCY; DOCKING; LEADS; STRAINS in [de Souza, Mariana L.; Ferreira, Leonardo L. G.; Magalhaes, Luma G.; Krogh, Renata; Oliva, Glaucius; Andricopulo, Adriano D.] Univ Sao Paulo, Phys Inst Sao Carlos, Lab Med & Computat Chem, BR-13563120 Sao Carlos, SP, Brazil; [Rezende Junior, Celso de Oliveira; Espinoza Chavez, Rocio Marisol; Slafer, Brian W.; Dias, Luiz Carlos] Univ Estadual Campinas, Inst Chem, BR-13084971 Campinas, SP, Brazil; [Ferreira, Rafaela S.] Univ Fed Minas Gerais, Dept Biochem & Immunol, BR-31270901 Belo Horizonte, MG, Brazil; [Cruz, Fabio Cardoso] Univ Fed Sao Paulo, Dept Pharmacol, BR-04023062 Sao Paulo, SP, Brazil in 2020, Cited 38. Category: indole-building-block. The Name is 3-(Trifluoromethyl)phenol. Through research, I have a further understanding and discovery of 98-17-9

A virtual screening conducted with nearly 4 000 000 compounds from lead-like and fragment-like subsets enabled the identification of a small-molecule inhibitor (1) of the Trypanosoma cruzi cruzain enzyme, a validated drug target for Chagas disease. Subsequent comprehensive structure-based drug design and structure-activity relationship studies led to the discovery of carbamoyl imidazoles as potent, reversible, and competitive cruzain inhibitors. The most potent carbamoyl imidazole inhibitor (45) exhibited high affinity with a K-i value of 20 nM, presenting both in vitro and in vivo activity against T. cruzi. Furthermore, the most promising compounds reduced parasite burden in vivo and showed no toxicity at a dose of 100 mg/kg. These carbamoyl imidazoles are structurally attractive, nonpeptidic, and easy to prepare and synthetically modify. Finally, these results further advance our understanding of the noncovalent mode of inhibition of this pharmaceutically relevant enzyme, building strong foundations for drug discovery efforts.

Category: indole-building-block. About 3-(Trifluoromethyl)phenol, If you have any questions, you can contact de Souza, ML; Rezende , CD; Ferreira, RS; Chavez, RME; Ferreira, LLG; Slafer, BW; Magalhaes, LG; Krogh, R; Oliva, G; Cruz, FC; Dias, LC; Andricopulo, AD or concate me.

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles

COA of Formula: C9H10O3. Recently I am researching about CONJUGATED DIENES; ENANTIOSELECTIVE 1,2-DIFUNCTIONALIZATION; INTERMOLECULAR 1,2-DIAMINATION; REGIOSELECTIVE DIAMINATION; PALLADIUM; ALKENES; OLEFINS; ALKYL; ISOTHIOCYANATES; CHEMISTRY, Saw an article supported by the EPFL (Switzerland); Swiss National Science FoundationSwiss National Science Foundation (SNSF)European Commission [SNSF 200021-178846/1]; China Scholarship CouncilChina Scholarship Council. Published in WILEY-V C H VERLAG GMBH in WEINHEIM ,Authors: Guo, WS; Wang, Q; Zhu, JP. The CAS is 120-14-9. Through research, I have a further understanding and discovery of 3,4-Dimethoxybenzaldehyde

Selective three-component 1,2-diamination of 1,3-dienes with concurrent introduction of two orthogonally protected amino groups remains unknown despite its significant synthetic potential. We report herein that reaction of conjugated dienes with N-aminopyridinium salts and TMSNCS affords 1,2-aminoisothiocyanation products in a highly chemo- and regio-selective manner under mild photoredox catalytic conditions. Mechanistic studies indicate that the facile isomerization of allyl thiocyanates to allyl isothiocyanates under photocatalytic conditions is responsible for the selective formation of the observed products. The mild isomerization protocol is expected to find applications in the synthesis of allyl isothiocyanates in a broad sense.

COA of Formula: C9H10O3. About 3,4-Dimethoxybenzaldehyde, If you have any questions, you can contact Guo, WS; Wang, Q; Zhu, JP or concate me.

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles

An article A Thieno[2,3-d]pyrimidine Scaffold Is a Novel Negative Allosteric Modulator of the Dopamine D-2 Receptor WOS:000455561400011 published article about LIGAND DISCOVERY; D-3; PHARMACOLOGY; SELECTIVITY; INHIBITORS; SB269652; D2 in [Fyfe, Tim J.; Scammells, Peter J.; Capuano, Ben] Monash Univ, Med Chem, Monash Inst Pharmaceut Sci, Parkville, Vic 3052, Australia; [Fyfe, Tim J.; Lim, Herman D.; Lane, J. Robert] Monash Univ, Monash Inst Pharmaceut Sci, Drug Discovery Biol, Parkville, Vic 3052, Australia; [Fyfe, Tim J.; Kellam, Barrie; Mistry, Shailesh N.] Univ Nottingham, Ctr Biomol Sci, Sch Pharm, Nottingham NG7 2RD, England; [Zarzycka, Barbara; Katrich, Vsevolod] Univ Southern Calif, Bridge Inst, Dept Biol Sci, Los Angeles, CA 90089 USA; [Katrich, Vsevolod] Univ Southern Calif, Bridge Inst, Dept Chem, Los Angeles, CA 90089 USA in 2019, Cited 41. The Name is 3-(Trifluoromethyl)phenol. Through research, I have a further understanding and discovery of 98-17-9. Name: 3-(Trifluoromethyl)phenol

Recently, a novel negative allosteric modulator (NAM) of the D-2-like dopamine receptors 1 was identified through virtual ligand screening. This ligand comprises a thieno[2,3-d]pyrimidine scaffold that does not feature in known dopaminergic ligands. Herein, we provide pharmacological validation of an allosteric mode of action for 1, revealing that it is a NAM of dopamine efficacy and identify the structural determinants of this allostery. We find that key structural moieties are important for functional affinity and negative cooperativity, while functionalization of the thienopyrimidine at the 5- and 6-positions results in analogues with divergent cooperativity profiles. Successive compound iterations have yielded analogues exhibiting a 10-fold improvement in functional affinity, as well as enhanced negative cooperativity with dopamine affinity and efficacy. Furthermore, our study reveals a fragment-like core that maintains low mu M affinity and robust negative cooperativity with markedly improved ligand efficiency.

About 3-(Trifluoromethyl)phenol, If you have any questions, you can contact Fyfe, TJ; Zarzycka, B; Lim, HD; Kellam, B; Mistry, SN; Katrich, V; Scammells, PJ; Lane, JR; Capuano, B or concate me.. Name: 3-(Trifluoromethyl)phenol

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles

Authors Aly, AA; Ishak, E; Shwaky, AM; Mohamed, AH in SPRINGER WIEN published article about DERIVATIVES; INHIBITORS; FUROQUINOLINE; ALKALOIDS; MODEL in [Aly, Ashraf A.; Mohamed, Asmaa H.] Menia Univ, Fac Sci, Chem Dept, El Minia 61519, Egypt; [Ishak, Esam] Al Azhar Univ, Fac Sci, Dept Chem, Assiut, Egypt; [Ishak, Esam] Jouf Univ, Coll Sci & Arts, Dept Chem, Alquurrayate, Saudi Arabia; [Shwaky, Ahmed M.] Umm Al Qura Univ, STU, Mecca, Saudi Arabia in 2020, Cited 31. COA of Formula: C9H7NO2. The Name is 4-Hydroxyquinolin-2(1H)-one. Through research, I have a further understanding and discovery of 86-95-3

Quinoline-2,4-diones reacted with 2-[bis(methylthio)methylene]malononitrile in DMF/Et3N to produce 3-(methylthio)-4-oxo-4,5-dihydrofuro[3,2-c]quinolone-2-carbonitriles and 3-(methylthio)-4-oxo-4,5-dihydrofuro[3,2-c]quinolone-2-carboxamides in state of 2-imino-substituted 4-(methylthio)-5,6-dihydro-2H-pyrano[3,2-c]quinolone-3-carbonitriles. The structures of all new products were proved using NMR, IR, and mass spectral data. The possible mechanism for the reaction is also discussed. Graphic abstract

About 4-Hydroxyquinolin-2(1H)-one, If you have any questions, you can contact Aly, AA; Ishak, E; Shwaky, AM; Mohamed, AH or concate me.. COA of Formula: C9H7NO2

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles

I found the field of Pharmacology & Pharmacy; Chemistry very interesting. Saw the article Design, Synthesis and Biological Evaluation of Novel Nonsteroidal Progesterone Receptor Antagonists Based on Phenylamino-1,3,5-triazine Scaffold published in 2019. Quality Control of 3-(Trifluoromethyl)phenol, Reprint Addresses Fujii, S (corresponding author), Univ Tokyo, Inst Quantitat Biosci, Bunkyo Ku, 1-1-1 Yayoi, Tokyo 1130032, Japan.; Fujii, S (corresponding author), Tokyo Med & Dent Univ, Inst Biomat & Bioengn, Chiyoda Ku, 2-3-10 Kanda Surugadai, Tokyo 1010062, Japan.. The CAS is 98-17-9. Through research, I have a further understanding and discovery of 3-(Trifluoromethyl)phenol

We report here the development of phenylamino-1,3,5-triazine derivatives as novel nonsteroidal progesterone receptor (PR) antagonists. PR plays key roles in various physiological systems, including the female reproductive system, and PR antagonists are promising candidates for clinical treatment of multiple diseases. By using the phenylamino-1,3,5-triazine scaffold as a template structure, we designed and synthesized a series of 4-cyanophenylamino-1,3,5-triazine derivatives. The synthesized compounds exhibited PR antagonistic activity, and among them, compound 12n was the most potent (IC50 = 0.30 mu M); it also showed significant binding affinity to the PR ligand-binding domain. Docking simulation supported the design rationale of the compounds. Our results suggest that the phenylamino-1,3,5-triazine scaffold is a versatile template for development of nonsteroidal PR antagonists and that the developed compounds are promising lead compounds for further structural development of nonsteroidal PR antagonists.

About 3-(Trifluoromethyl)phenol, If you have any questions, you can contact Kaitoh, K; Nakatsu, A; Mori, S; Kagechika, H; Hashimoto, Y; Fujii, S or concate me.. Quality Control of 3-(Trifluoromethyl)phenol

Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
,Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles