Category: 87-63-8

In 2020 J CHEM INF MODEL published article about MEDICINAL CHEMISTRY; PROTEIN-KINASES; DRUG DISCOVERY; DESIGN; POWERFUL; DATABASE; MUTANT; KLIFS in [Sydow, Dominique; Schmiel, Paula; Volkamer, Andrea] Charite, Inst Physiol, Silico Toxicol & Struct Bioinformat, D-10117 Berlin, Germany; [Mortier, Jeremie] Bayer AG, Digital Technol Computat Mol Design, D-13342 Berlin, Germany in 2020, Cited 49. The Name is 2-Chloro-6-methylaniline. Through research, I have a further understanding and discovery of 87-63-8. Formula: C7H8ClN

Protein kinases play a crucial role in many cell signaling processes, making them one of the most important families of drug targets. In this context, fragment-based drug design strategies have been successfully applied to develop novel kinase inhibitors. These strategies usually follow a knowledge-driven approach to optimize a focused set of fragments to a potent kinase inhibitor. Alternatively, KinFragLib explores and extends the chemical space of kinase inhibitors using data-driven fragmentation and recombination. The method builds on available structural kinome data from the KLIFS database for over 2500 kinase DFG-in structures cocrystallized with noncovalent kinase ligands. The computational fragmentation method splits the ligands into fragments with respect to their 3D proximity to six predefined functionally relevant subpocket centers. The resulting fragment library consists of six subpocket pools with over 7000 fragments, available at https://github.com/volkamerlab/KinFragLib. KinFragLib offers two main applications: on the one hand, in-depth analyses of the chemical space of known kinase inhibitors, subpocket characteristics, and connections, and on the other hand, subpocket-informed recombination of fragments to generate potential novel inhibitors. The latter showed that recombining only a subset of 624 representative fragments generated 6.7 million molecules. This combinatorial library contains, besides some known kinase inhibitors, more than 99% novel chemical matter compared to ChEMBL and 63% molecules compliant with Lipinski’s rule of five.

About 2-Chloro-6-methylaniline, If you have any questions, you can contact Sydow, D; Schmiel, P; Mortier, J; Volkamer, A or concate me.. Formula: C7H8ClN

Reference:
Patent; ASTRAZENECA AB; NPS PHARMACEUTICALS, INC.; WO2006/20879; (2006); A1;,
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Authors Ye, TY; Han, YF; Wang, RX; Yan, PZ; Chen, SW; Hou, YL; Zhao, YF in ACADEMIC PRESS INC ELSEVIER SCIENCE published article about I PI3 KINASE; INHIBITORS; IDENTIFICATION; SAR; THIENOPYRIMIDINE; DISCOVERY in [Ye, Tianyu; Han, Yufei; Wang, Ruxin; Yan, Pingzhen; Chen, Shaowei; Hou, Yunlei; Zhao, Yanfang] Shenyang Pharmaceut Univ, Sch Pharmaceut Engn, 103 Wenhua Rd, Shenyang 110016, Peoples R China in 2020, Cited 30. Recommanded Product: 87-63-8. The Name is 2-Chloro-6-methylaniline. Through research, I have a further understanding and discovery of 87-63-8

To develop novel therapeutic agents with anticancer activities, two series of novel 2,4-bismorpholinyl-thieno [3,2-d]pyrimidine and 2-morpholinothieno[3,2-d]pyrimidinone derivatives were designed, synthesized and evaluated for their biological activities. Among them, compound A(12) showed the most potent antitumor activities against HCT116, PC-3, MCF-7, A549 and MDA-MB-231 cell lines with IC50 values of 3.24 mu M, 14.37 mu M, 7.39 mu M, 7.10 mu M, and 16.85 mu M, respectively. Further explorations in bioactivity were conducted to clarify the anticancer mechanism of compound A(12). The results showed that compound A(12) obviously inhibited the proliferation of A549 cell lines and decreased mitochondrial membrane potential, which led to the apoptosis of cancer cells and suppressed the migration of tumor cells.

Recommanded Product: 87-63-8. About 2-Chloro-6-methylaniline, If you have any questions, you can contact Ye, TY; Han, YF; Wang, RX; Yan, PZ; Chen, SW; Hou, YL; Zhao, YF or concate me.

Reference:
Patent; ASTRAZENECA AB; NPS PHARMACEUTICALS, INC.; WO2006/20879; (2006); A1;,
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

An article Palladium-Catalyzed C-2 and C-3 Dual C-H Functionalization of Indoles: Synthesis of Fluorinated Isocryptolepine Analogues WOS:000538848600011 published article about ARYLATION; ALKYNES; INDOLOQUINOLINES; ACTIVATION; ACCESS; HYDROARYLATION; ANNULATION; ALKALOIDS in [Chen, Chen; Wang, Yuebo; Shi, Xiaonan; Sun, Wan; Zhao, Jinghui; Liu, Liying; Zhu, Bolin] Tianjin Normal Univ, Coll Chem, Tianjin Key Lab Struct & Peiformance Funct Mol, Tianjin 300387, Peoples R China; [Zhu, Yan-Ping] Collaborat Innovat Ctr Adv Drug Delivery Syst & B, Sch Pharm, Key Lab Mol Pharmacol & Drug Evaluat, Minist Educ, Yantai 264005, Shandong, Peoples R China in 2020, Cited 56. The Name is 2-Chloro-6-methylaniline. Through research, I have a further understanding and discovery of 87-63-8. Computed Properties of C7H8ClN

Here we report a protocol to synthesize diversiform fluorinated isocryptolepine analogues with potential biological activities in one step via directed C-2 and C-3 dual C-H functionalization of indoles. We also attempted to take into account fluorinated imidoyl chlorides as a novel kind of synthons in the directed C-H functionalization reactions. As a result, a variety of fluorinated isocryptolepine analogues were obtained in up to 96% yield. Moreover, we conducted control experiments to disclose the reaction mechanism.

About 2-Chloro-6-methylaniline, If you have any questions, you can contact Chen, C; Wang, YB; Shi, XN; Sun, W; Zhao, JH; Zhu, YP; Liu, LY; Zhu, BL or concate me.. Computed Properties of C7H8ClN

Reference:
Patent; ASTRAZENECA AB; NPS PHARMACEUTICALS, INC.; WO2006/20879; (2006); A1;,
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

An article Chemical conversion of nicotinamide into type I positive allosteric modulator of alpha 7 nAChRs WOS:000471750200013 published article about ACETYLCHOLINE-RECEPTOR AGONIST; PHARMACOLOGICAL CHARACTERIZATION; IDENTIFICATION; APOPTOSIS; SUBUNIT; RELEASE in [Li, Xin; Xie, Wenjun; Huang, Zongze; Sun, Qi] Peking Univ, Sch Pharmaceut Sci, State Key Lab Nat & Biomimet Drugs, Beijing 100191, Peoples R China; [Xie, Wenjun; Wang, Xintong; Bian, Xiling; Wang, KeWei] Peking Univ, Sch Pharmaceut Sci, Dept Mol & Cellular Pharmacol, Beijing 100191, Peoples R China; [Wang, KeWei] Qingdao Univ, Sch Pharm, Dept Pharmacol, Qingdao 266021, Shandong, Peoples R China in 2019, Cited 38. The Name is 2-Chloro-6-methylaniline. Through research, I have a further understanding and discovery of 87-63-8. Application In Synthesis of 2-Chloro-6-methylaniline

Structural modifications of nicotinamide, a form of vitamin B3, gave rise to a series of compounds (8aa-8ce) that exhibit activities as type I positive allosteric modulators (PAMs) of human alpha 7 nAChR expressed in Xenopus oocytes in two-electrode voltage clamp assay. The compound 8ai was a potent and efficacious PAM with an EC50 = 3.34 +/- 1.13 mu M and the maximum activation effect of alpha 7 current over 1474 +/- 246% in the presence of acetylcholine (100 mu M). It is highly specific to alpha 7 nAChR over other subtypes of nAChR and 5-HT3A receptors. The structure-activity relationship analysis identified a key skeleton of nicotinamide nucleus critical for biological activity. Taken together, the 8ai as a type I PAM of alpha 7 nAChR may be beneficial for improvement of cognitive deficit.

About 2-Chloro-6-methylaniline, If you have any questions, you can contact Li, X; Xie, WJ; Wang, XT; Huang, ZZ; Bian, XL; Wang, KW; Sun, Q or concate me.. Application In Synthesis of 2-Chloro-6-methylaniline

Reference:
Patent; ASTRAZENECA AB; NPS PHARMACEUTICALS, INC.; WO2006/20879; (2006); A1;,
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

An article KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination WOS:000608875100049 published article about MEDICINAL CHEMISTRY; PROTEIN-KINASES; DRUG DISCOVERY; DESIGN; POWERFUL; DATABASE; MUTANT; KLIFS in [Sydow, Dominique; Schmiel, Paula; Volkamer, Andrea] Charite, Inst Physiol, Silico Toxicol & Struct Bioinformat, D-10117 Berlin, Germany; [Mortier, Jeremie] Bayer AG, Digital Technol Computat Mol Design, D-13342 Berlin, Germany in 2020, Cited 49. Safety of 2-Chloro-6-methylaniline. The Name is 2-Chloro-6-methylaniline. Through research, I have a further understanding and discovery of 87-63-8

Protein kinases play a crucial role in many cell signaling processes, making them one of the most important families of drug targets. In this context, fragment-based drug design strategies have been successfully applied to develop novel kinase inhibitors. These strategies usually follow a knowledge-driven approach to optimize a focused set of fragments to a potent kinase inhibitor. Alternatively, KinFragLib explores and extends the chemical space of kinase inhibitors using data-driven fragmentation and recombination. The method builds on available structural kinome data from the KLIFS database for over 2500 kinase DFG-in structures cocrystallized with noncovalent kinase ligands. The computational fragmentation method splits the ligands into fragments with respect to their 3D proximity to six predefined functionally relevant subpocket centers. The resulting fragment library consists of six subpocket pools with over 7000 fragments, available at https://github.com/volkamerlab/KinFragLib. KinFragLib offers two main applications: on the one hand, in-depth analyses of the chemical space of known kinase inhibitors, subpocket characteristics, and connections, and on the other hand, subpocket-informed recombination of fragments to generate potential novel inhibitors. The latter showed that recombining only a subset of 624 representative fragments generated 6.7 million molecules. This combinatorial library contains, besides some known kinase inhibitors, more than 99% novel chemical matter compared to ChEMBL and 63% molecules compliant with Lipinski’s rule of five.

About 2-Chloro-6-methylaniline, If you have any questions, you can contact Sydow, D; Schmiel, P; Mortier, J; Volkamer, A or concate me.. Safety of 2-Chloro-6-methylaniline

Reference:
Patent; ASTRAZENECA AB; NPS PHARMACEUTICALS, INC.; WO2006/20879; (2006); A1;,
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Application In Synthesis of 2-Chloro-6-methylaniline. Gerhardt, F; Petroff, D; Blank, V; Bohlig, A; van Bommel, F; Wittekind, C; Berg, T; Karlas, T; Wiegand, J in [Gerhardt, Florian; Blank, Valentin; Boehlig, Albrecht; van Boemmel, Florian; Berg, Thomas; Karlas, Thomas; Wiegand, Johannes] Univ Hosp Leipzig, Clin & Polyclin Oncol Gastroenterol Hepatol Pneum, Liebigstr 20, D-04103 Leipzig, Germany; [Petroff, David] Univ Leipzig, Clin Trial Ctr Leipzig, Leipzig, Germany; [Blank, Valentin] Univ Leipzig, Integrated Res & Treatment Ctr Adipos Dis, Leipzig, Germany; [Wittekind, Christian] Univ Hosp Leipzig, Inst Pathol, Leipzig, Germany published Biopsy rate and nonalcoholic steatohepatitis (NASH) in patients with nonalcoholic fatty liver disease (NAFLD) in 2020, Cited 30. The Name is 2-Chloro-6-methylaniline. Through research, I have a further understanding and discovery of 87-63-8.

Background:Licensed therapies for nonalcoholic fatty liver disease (NAFLD) do not yet exist, but clinical trials are testing treatment options. Inclusion criteria often require liver biopsy showing fibrosis (F2/3) or cirrhosis (F4) and nonalcoholic steatohepatitis (NASH). However, histological criteria pose a serious obstacle for recruitment. Aims:Characterize the relevance of liver biopsies in the selection of patients with NAFLD. Methods:Patients between 2013 and 2018 with the ICD-10 code K76.0 were analyzed. Fibrosis was defined by the NASH clinical research network (CRN) fibrosis staging system, NASH by a NAFLD activity score (NAS) >= 4. Predictive factors were determined by logistic regression. Results:Liver biopsy was performed in 87/638 (13.6%) patients (49% female, age 52.5 +/- 14.0, BMI 30.4 +/- 5.9 kg/m(2)). Fibrosis stage F0/F1/F2/F3/F4 was observed inN = 7/47/7/17/9, an NAS >= 4 inN = 27. Fibrosis stage F2/F3 and F4 along with NAS >= 4 was found in 1.7% and 0.5% of cases. Liver stiffness measurement, LSM (OR 2.3 per doubling of value; CI 1.3-4.4,p = .005) and FIB-4 (OR 2.3 per doubling of value; CI 1.2-4.4,p = .012) were significant predictors for fibrosis >= F2. Predictive factors for NASH were not identified. Conclusion:The biopsy rate in NAFLD patients is low and fibrosis >= F2 along with NAS >= 4 only present in a few cases. Transient elastography and FIB-4 are useful to select patients at risk for fibrosis for liver biopsy.

About 2-Chloro-6-methylaniline, If you have any questions, you can contact Gerhardt, F; Petroff, D; Blank, V; Bohlig, A; van Bommel, F; Wittekind, C; Berg, T; Karlas, T; Wiegand, J or concate me.. Application In Synthesis of 2-Chloro-6-methylaniline

Reference:
Patent; ASTRAZENECA AB; NPS PHARMACEUTICALS, INC.; WO2006/20879; (2006); A1;,
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

SDS of cas: 87-63-8. In 2019 BIOORG MED CHEM LETT published article about ACETYLCHOLINE-RECEPTOR AGONIST; PHARMACOLOGICAL CHARACTERIZATION; IDENTIFICATION; APOPTOSIS; SUBUNIT; RELEASE in [Li, Xin; Xie, Wenjun; Huang, Zongze; Sun, Qi] Peking Univ, Sch Pharmaceut Sci, State Key Lab Nat & Biomimet Drugs, Beijing 100191, Peoples R China; [Xie, Wenjun; Wang, Xintong; Bian, Xiling; Wang, KeWei] Peking Univ, Sch Pharmaceut Sci, Dept Mol & Cellular Pharmacol, Beijing 100191, Peoples R China; [Wang, KeWei] Qingdao Univ, Sch Pharm, Dept Pharmacol, Qingdao 266021, Shandong, Peoples R China in 2019, Cited 38. The Name is 2-Chloro-6-methylaniline. Through research, I have a further understanding and discovery of 87-63-8.

Structural modifications of nicotinamide, a form of vitamin B3, gave rise to a series of compounds (8aa-8ce) that exhibit activities as type I positive allosteric modulators (PAMs) of human alpha 7 nAChR expressed in Xenopus oocytes in two-electrode voltage clamp assay. The compound 8ai was a potent and efficacious PAM with an EC50 = 3.34 +/- 1.13 mu M and the maximum activation effect of alpha 7 current over 1474 +/- 246% in the presence of acetylcholine (100 mu M). It is highly specific to alpha 7 nAChR over other subtypes of nAChR and 5-HT3A receptors. The structure-activity relationship analysis identified a key skeleton of nicotinamide nucleus critical for biological activity. Taken together, the 8ai as a type I PAM of alpha 7 nAChR may be beneficial for improvement of cognitive deficit.

SDS of cas: 87-63-8. About 2-Chloro-6-methylaniline, If you have any questions, you can contact Li, X; Xie, WJ; Wang, XT; Huang, ZZ; Bian, XL; Wang, KW; Sun, Q or concate me.

Reference:
Patent; ASTRAZENECA AB; NPS PHARMACEUTICALS, INC.; WO2006/20879; (2006); A1;,
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

An article Design, synthesis and biological evaluation of novel 2,4-bismorpholinothieno[3,2-d ]pyrimidine and 2-morpholinothieno[3,2-d] pyrimidinone derivatives as potent antitumor agents WOS:000535712700001 published article about I PI3 KINASE; INHIBITORS; IDENTIFICATION; SAR; THIENOPYRIMIDINE; DISCOVERY in [Ye, Tianyu; Han, Yufei; Wang, Ruxin; Yan, Pingzhen; Chen, Shaowei; Hou, Yunlei; Zhao, Yanfang] Shenyang Pharmaceut Univ, Sch Pharmaceut Engn, 103 Wenhua Rd, Shenyang 110016, Peoples R China in 2020, Cited 30. Application In Synthesis of 2-Chloro-6-methylaniline. The Name is 2-Chloro-6-methylaniline. Through research, I have a further understanding and discovery of 87-63-8

To develop novel therapeutic agents with anticancer activities, two series of novel 2,4-bismorpholinyl-thieno [3,2-d]pyrimidine and 2-morpholinothieno[3,2-d]pyrimidinone derivatives were designed, synthesized and evaluated for their biological activities. Among them, compound A(12) showed the most potent antitumor activities against HCT116, PC-3, MCF-7, A549 and MDA-MB-231 cell lines with IC50 values of 3.24 mu M, 14.37 mu M, 7.39 mu M, 7.10 mu M, and 16.85 mu M, respectively. Further explorations in bioactivity were conducted to clarify the anticancer mechanism of compound A(12). The results showed that compound A(12) obviously inhibited the proliferation of A549 cell lines and decreased mitochondrial membrane potential, which led to the apoptosis of cancer cells and suppressed the migration of tumor cells.

About 2-Chloro-6-methylaniline, If you have any questions, you can contact Ye, TY; Han, YF; Wang, RX; Yan, PZ; Chen, SW; Hou, YL; Zhao, YF or concate me.. Application In Synthesis of 2-Chloro-6-methylaniline

Reference:
Patent; ASTRAZENECA AB; NPS PHARMACEUTICALS, INC.; WO2006/20879; (2006); A1;,
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

I found the field of Pharmacology & Pharmacy; Chemistry; Computer Science very interesting. Saw the article KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination published in 2020. SDS of cas: 87-63-8, Reprint Addresses Volkamer, A (corresponding author), Charite, Inst Physiol, Silico Toxicol & Struct Bioinformat, D-10117 Berlin, Germany.. The CAS is 87-63-8. Through research, I have a further understanding and discovery of 2-Chloro-6-methylaniline

Protein kinases play a crucial role in many cell signaling processes, making them one of the most important families of drug targets. In this context, fragment-based drug design strategies have been successfully applied to develop novel kinase inhibitors. These strategies usually follow a knowledge-driven approach to optimize a focused set of fragments to a potent kinase inhibitor. Alternatively, KinFragLib explores and extends the chemical space of kinase inhibitors using data-driven fragmentation and recombination. The method builds on available structural kinome data from the KLIFS database for over 2500 kinase DFG-in structures cocrystallized with noncovalent kinase ligands. The computational fragmentation method splits the ligands into fragments with respect to their 3D proximity to six predefined functionally relevant subpocket centers. The resulting fragment library consists of six subpocket pools with over 7000 fragments, available at https://github.com/volkamerlab/KinFragLib. KinFragLib offers two main applications: on the one hand, in-depth analyses of the chemical space of known kinase inhibitors, subpocket characteristics, and connections, and on the other hand, subpocket-informed recombination of fragments to generate potential novel inhibitors. The latter showed that recombining only a subset of 624 representative fragments generated 6.7 million molecules. This combinatorial library contains, besides some known kinase inhibitors, more than 99% novel chemical matter compared to ChEMBL and 63% molecules compliant with Lipinski’s rule of five.

SDS of cas: 87-63-8. About 2-Chloro-6-methylaniline, If you have any questions, you can contact Sydow, D; Schmiel, P; Mortier, J; Volkamer, A or concate me.

Reference:
Patent; ASTRAZENECA AB; NPS PHARMACEUTICALS, INC.; WO2006/20879; (2006); A1;,
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Authors Dinh, AN; Maddox, SM; Vaidya, SD; Saputra, MA; Nalbandian, CJ; Gustafson, JL in AMER CHEMICAL SOC published article about in [Dinh, Andrew N.; Maddox, Sean M.; Vaidya, Sagar D.; Saputra, Mirza A.; Nalbandian, Christopher J.; Gustafson, Jeffrey L.] San Diego State Univ, Dept Chem & Biochem, San Diego, CA 92182 USA in 2020, Cited 54. Formula: C7H8ClN. The Name is 2-Chloro-6-methylaniline. Through research, I have a further understanding and discovery of 87-63-8

We report a highly efficient ortho-selective electrophilic chlorination of phenols utilizing a Lewis basic selenoether catalyst. The selenoether catalyst resulted in comparable selectivities to our previously reported bis-thiourea ortho-selective catalyst, with a catalyst loading as low as 1%. The new catalytic system also allowed us to extend this chemistry to obtain excellent ortho-selectivities for unprotected anilines. The selectivities of this reaction are up to >20:1 ortho/para, while the innate selectivities for phenols and anilines are approximately 1:4 ortho/para. A series of preliminary studies revealed that the substrates require a hydrogen-bonding moiety for selectivity.

About 2-Chloro-6-methylaniline, If you have any questions, you can contact Dinh, AN; Maddox, SM; Vaidya, SD; Saputra, MA; Nalbandian, CJ; Gustafson, JL or concate me.. Formula: C7H8ClN

Reference:
Patent; ASTRAZENECA AB; NPS PHARMACEUTICALS, INC.; WO2006/20879; (2006); A1;,
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics