Tag: M.W:200-300

Quality Control of 3-Iodo-1H-indazol-5-amine. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 3-Iodo-1H-indazol-5-amine, is researched, Molecular C7H6IN3, CAS is 599183-36-5, about The discovery of orally bioavailable tyrosine threonine kinase (TTK) inhibitors: 3-(4-(heterocyclyl)phenyl)-1H-indazole-5-carboxamides as anticancer agents. Author is Liu, Yong; Lang, Yunhui; Patel, Narendra Kumar; Ng, Grace; Laufer, Radoslaw; Li, Sze-Wan; Edwards, Louise; Forrest, Bryan; Sampson, Peter B.; Feher, Miklos; Ban, Fuqiang; Awrey, Donald E.; Beletskaya, Irina; Mao, Guodong; Hodgson, Richard; Plotnikova, Olga; Qiu, Wei; Chirgadze, Nickolay Y.; Mason, Jacqueline M.; Wei, Xin; Lin, Dan Chi-Chia; Che, Yi; Kiarash, Reza; Madeira, Brian; Fletcher, Graham C.; Mak, Tak W.; Bray, Mark R.; Pauls, Henry W..

The acetamido and carboxamido substituted 3-(1H-indazol-3-yl)benzenesulfonamides are potent TTK inhibitors. However, they display modest ability to attenuate cancer cell growth; their physicochem. properties, and attendant pharmacokinetic parameters, are not drug-like. By eliminating the polar 3-sulfonamide group and grafting a heterocycle at the 4 position of the Ph ring, potent inhibitors with oral exposure were obtained. An x-ray cocrystal structure and a refined binding model allowed for a structure guided approach. Systematic optimization resulted in novel TTK inhibitors, namely 3-(4-(heterocyclyl)phenyl)-1H-indazole-5-carboxamides. Compounds incorporating the 3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl bicyclic system were potent (TTK IC50 < 10 nM, HCT116 GI50 < 0.1 μM), displayed low off-target activity (>500×), and microsomal stability (T1/2 > 30 min). A subset was tested in rodent PK and mouse xenograft models of human cancer. Compound I (CFI-401870) recapitulated the phenotype of TTK RNAi, demonstrated in vivo tumor growth inhibition upon oral dosing, and was selected for preclin. evaluation.

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Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 16004-15-2, is researched, SMILESS is IC1=CC=C(CBr)C=C1, Molecular C7H6BrIJournal, Article, Journal of Medicinal Chemistry called Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity, Author is Yamada, Yousuke; Takashima, Hajime; Walmsley, David Lee; Ushiyama, Fumihito; Matsuda, Yohei; Kanazawa, Harumi; Yamaguchi-Sasaki, Toru; Tanaka-Yamamoto, Nozomi; Yamagishi, Junya; Kurimoto-Tsuruta, Risa; Ogata, Yuya; Ohtake, Norikazu; Angove, Hayley; Baker, Lisa; Harris, Richard; Macias, Alba; Robertson, Alan; Surgenor, Allan; Watanabe, Hayato; Nakano, Koichiro; Mima, Masashi; Iwamoto, Kunihiko; Okada, Atsushi; Takata, Iichiro; Hitaka, Kosuke; Tanaka, Akihiro; Fujita, Kiyoko; Sugiyama, Hiroyuki; Hubbard, Roderick E., the main research direction is non hydroxamate PaLpxC inhibitor fragment discovery synthesis antibacterial.Electric Literature of C7H6BrI.

UDP-3-O-acyl-N-acetylglucosamine deacetylase (LpxC) is a zinc metalloenzyme that catalyzes the first committed step in the biosynthesis of Lipid A, an essential component of the cell envelope of Gram-neg. bacteria. The most advanced, disclosed LpxC inhibitors showing antibacterial activity coordinate zinc through a hydroxamate moiety with concerns about binding to other metalloenzymes. Here, we describe the discovery, optimization, and efficacy of two series of compounds derived from fragments with differing modes of zinc chelation. A series was evolved from a fragment where a glycine moiety complexes zinc, which achieved low nanomolar potency in an enzyme functional assay but poor antibacterial activity on cell cultures. A second series was based on a fragment that chelated zinc through an imidazole moiety. Structure-guided design led to a 2-(1S-hydroxyethyl)-imidazole derivative exhibiting low nanomolar inhibition of LpxC and a min. inhibitory concentration (MIC) of 4μg/mL against Pseudomonas aeruginosa, which is little affected by the presence of albumin.

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Reference:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: Potassiumtris(1-pyrazolyl)borohydride(SMILESS: [BH-](N1N=CC=C1)(N2N=CC=C2)N3N=CC=C3.[K+],cas:18583-60-3) is researched.Electric Literature of C7H6BrI. The article 《Slow magnetic relaxation in homoleptic trispyrazolylborate complexes of neodymium(III) and uranium(III)》 in relation to this compound, is published in Dalton Transactions. Let’s take a look at the latest research on this compound (cas:18583-60-3).

Lanthanide- and actinide-based single-mol. magnets are rapidly gaining prominence due to the unique properties of f-orbitals, yet no direct comparison of slow magnetic relaxation of an isostructural and valence isoelectronic lanthanide and actinide complex exists. The authors present the dynamic magnetic properties of two f-element single-mol. magnets, NdTp3 and UTp3 (Tp- = trispyrazolylborate), demonstrating that, although neither complex displays the full anisotropy barrier predicted from its electronic structure, relaxation is slower in the U congener. Magnetic dilution studies performed with NdTp3 reveal that, while intermol. interactions partially account for the faster relaxation dynamics, they are not uniquely responsible.

In addition to the literature in the link below, there is a lot of literature about this compound(Potassiumtris(1-pyrazolyl)borohydride)Recommanded Product: Potassiumtris(1-pyrazolyl)borohydride, illustrating the importance and wide applicability of this compound(18583-60-3).

Reference:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 2-Bromopriopionaldehydediethylacetal( cas:3400-55-3 ) is researched.Application of 3400-55-3.Migulin, Vasily A.; Krayushkin, Michael M.; Barachevsky, Valery A.; Kobeleva, Olga I.; Novikov, Valentin V.; Lyssenko, Konstantin A. published the article 《Synthesis and studies of symmetric dibenzothienylcyclopentenes》 about this compound( cas:3400-55-3 ) in Tetrahedron. Keywords: sym dibenzothienylcyclopentene photochromism crystal structure DFT. Let’s learn more about this compound (cas:3400-55-3).

Various sym. 5,5′-substituted dibenzo[b]thienylcyclopentenes were synthesized from the corresponding dibromide with a formation of new C-C, C-N, C-O, C-Si, and C-I bonds. The influence of the introduced substituent on the photochromic properties of the obtained compounds was systematically researched in both solution and solid state. The ratio of antiparallel and parallel conformers in solution was determined by NMR spectroscopy. Only one compound of the series-5,5′-diphenoxy-substituted-has displayed photochromism in the single crystal. High resolution x-ray diffraction showed that intermol. S···π and S···H contacts kept two benzothiophene rings together in the mol., hence decreasing the distance between the two reactive centers responsible for the photocyclization reaction. DFT calculations of the isolated mols. appeared to be in good agreement with the obtained x-ray diffraction data, and therefore could also essentially assist a researcher in the design of photochromic mols.

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Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 3-Iodo-1H-indazol-5-amine, is researched, Molecular C7H6IN3, CAS is 599183-36-5, about 3H-Pyrazolo[4,3-f]quinoline-Based Kinase Inhibitors Inhibit the Proliferation of Acute Myeloid Leukemia Cells In Vivo, the main research direction is pyrazoloquinoline preparation antitumor activity tyrosine kinase inhibition mol docking.Category: piperazines.

Herein, various 3H-pyrazolo[4,3-f]quinoline-containing compounds e.g., I were rapidly assembled via the Doebner-Povarov multicomponent reaction from the readily available 5-aminoindazoles, ketones and aldehydes in good yields. The most active compounds potently inhibit the recombinant FLT3 kinase and its mutant forms with nanomolar IC50 values. Docking studies with the FLT3 kinase showed a type I binding mode, where the 3H-pyrazolo group interacts with Cys694 in the hinge region. The compounds blocked the proliferation of AML cell lines harboring oncogenic FLT3-ITD mutations with remarkable IC50 values, which were comparable to the approved FLT3 inhibitor quizartinib. The compounds also inhibited the growth of leukemia in a mouse-disseminated AML model, and hence, the novel 3H-pyrazolo[4,3-f]quinoline-containing kinase inhibitors are potential lead compounds to develop into anticancer agents, especially for kinase-driven cancers.

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Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics

So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Qhobosheane, Malikotsi A.; Beteck, Richard M.; Baratte, Blandine; Robert, Thomas; Ruchaud, Sandrine; Bach, Stephane; Legoabe, Lesetja J. researched the compound: 1-(Bromomethyl)-4-iodobenzene( cas:16004-15-2 ).SDS of cas: 16004-15-2.They published the article 《Exploration of 7-azaindole-coumaranone hybrids and their analogues as protein kinase inhibitors》 about this compound( cas:16004-15-2 ) in Chemico-Biological Interactions. Keywords: azaindole coumaranone anticancer agent protein kinase inhibitor; 7-Azaindole; Anticancer drugs; Coumaranone; GSK-3β; Haspin; Leishmanicidal drugs; LmCK1; Polypharmacology; Protein kinase. We’ll tell you more about this compound (cas:16004-15-2).

7-Azaindole has been labeled a privileged scaffold for the design of new potent inhibitors of protein kinases. In this paper, we determined the inhibition profiles of novel mono- and disubstituted derivatives of 7-azaindole-coumaranone hybrids on various disease-related protein kinases. Eight hit compounds were identified, including a potent Haspin inhibitor with an IC50 value of 0.15 μM. An interesting observation was that all active monosubstituted compounds displayed dual inhibition for Haspin and GSK-3β, while disubstituted derivatives inhibited GSK-3β and LmCK1 from Leishmania major parasite. Analyses of structure activity relationships (SARs) also revealed that mono-substitution with para-fluorobenzyloxy ring produced an equipotent inhibition of Haspin and GSK-3β. Haspin and GSK-3β are relevant targets for developing new anticancer agents while LmCK1 is an innovative target for leishmanicidal drugs. Novel compounds reported in this paper constitute promising starting points for the development of new anticancer and leishmanicidal drugs.

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Reference:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: Potassiumtris(1-pyrazolyl)borohydride, is researched, Molecular C9H10BKN6, CAS is 18583-60-3, about Synthesis, characterization and reactivity of lanthanide(II) poly(pyrazol-1-yl)borates (Ln = Sm, Eu and Yb); fluorescence studies of [EuL2(THF)2] [L = B(pz)4 HB(pz)3]; x-ray crystal structures of [Eu{B(pz)4}2(THF)2] and [Yb{B(pz)4}3].C2H5OH, the main research direction is crystal structure europium ytterbium hydrotrispyrazolylborate tetrapyrazolylborate; structure europium ytterbium hydrotrispyrazolylborate tetrapyrazolylborate; rare earth hydrotrispyrazolylborate tetrapyrazolylborate; pyrazolylborate rare earth preparation fluxionality; fluorescence europium hydrotrispyrazolylborate tetrapyrazolylborate; fluxionality rare earth hydrotrispyrazolylborate tetrapyrazolylborate.Synthetic Route of C9H10BKN6.

The reaction [LnI2(THF)x] (Ln = Sm, Eu, Yb) with 2 equiv of K[B(pz)4] (pz = pyrazolyl) in THF gave [Ln{B(pz)4}2(THF)2] complexes. The mol. structure of [Eu{B(pz)4}2(THF)2] was determined by single-crystal x-ray diffraction anal. The [Sm{B(pz)4}2(THF)2] and [Yb{B(pz)4}2(THF)2] complexes are fluxional in solution, as indicated by the equivalence of the pyrazolyl rings in the 1H NMR spectra at room temperature A static spectrum could be obtained for the Sm compound at -68° with a pattern that is in accordance with the geometry found for the Eu complex, in the solid state. [Ln{HB(pz)3}2(THF)2] (Ln = Sm, Eu, Yb) were prepared by the procedure used to synthesize the [Ln{B(pz)4}2(THF)2] complexes. The THF mols. can be replaced by 1,2-dimethoxyethane yielding [Ln{HB(pz)3}2(DME)] (Ln = Sm, Yb). [Sm{B(pz)4}2(THF)2] and [Yb{B(pz)4}2(THF)2] react readily with alkyl halides, alcs. or alkynes to yield LnIII complexes that disproportionate to the [Ln{B(pz)4}3] complexes. The crystal structure of [Yb{B(pz)4}3].EtOH obtained in the reaction of [Yb{B(pz)4}2(THF)2] with EtOH was determined by x-ray diffraction anal. Fluorescence studies on the Eu compounds are also reported.

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Reference:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics

Reference of 1-(Bromomethyl)-4-iodobenzene. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 1-(Bromomethyl)-4-iodobenzene, is researched, Molecular C7H6BrI, CAS is 16004-15-2, about Regioselective approach to colchiceine tropolone ring functionalization at C(9) and C(10) yielding new anticancer hybrid derivatives containing heterocyclic structural motifs. Author is Pyta, Krystian; Skrzypczak, Natalia; Ruszkowski, Piotr; Bartl, Franz; Przybylski, Piotr.

The influence of base type, temperature and solvent on regioselective C(9)/C(10) “”click”” modifications within the tropolone ring of colchiceine I [ R = OH] was investigated. New ether derivatives bearing alkyne, azide, vinyl, or halide aryl groups enabled assembly of the alkaloid part with heterocycles or important biomols. such as saccharides, geldanamycin or AZT into hybrid scaffolds by dipolar cycloaddition (CuAAC) or Heck reaction. Compared to colchicine I = [ R = OCH3] or colchiceine I [ R = OH], ether congeners, as e.g. II [ R = but-2-enyl] [IC50s(3e) 0.9nM], showed improved or similar anticancer effects, whereby the bulkiness of the substituents and the substitution pattern of the tropolone proved to be essential. Biol. studies revealed that expand-ing the ether arms by terminal basic heterocycles as quinoline or pyridine, decreases the toxicity in HDFcells at high anticancer potency (IC50s 1-2nM). Docking of ether and hybrid derivatives into the colchicine pocket of αGTP/β tubulin dimers revealed a relationship between the favorable binding mode and the attractive anticancer potency.

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Reference:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 18583-60-3, is researched, SMILESS is [BH-](N1N=CC=C1)(N2N=CC=C2)N3N=CC=C3.[K+], Molecular C9H10BKN6Journal, Inorganica Chimica Acta called Heteroleptic poly(pyrazol-1-yl)borate derivatives of the lanthanides. The syntheses of picolinate-N-oxide complexes and the x-ray crystal structure of [Tb{HB(C3H3N2)3}2(ONC5H4CO2-2)], Author is Lawrence, Royston G.; Jones, Christopher J.; Kresinski, Roman A., the main research direction is crystal structure terbium hydridotrispyrazolylborato picolinate oxide complex; terbium hydridotrispyrazolylborato picolinate oxide complex preparation structure luminescence; rare earth hydridotrispyrazolylborate picolinate oxide complex preparation structure luminescence; borate hydridotrispyrazolyl rare earth picolinate oxide preparation structure luminescence; pyrazolylborate hydridotris rare earth picolinate oxide preparation structure luminescence.SDS of cas: 18583-60-3.

[Ln(Tp)2(pnx)] {Ln = Y, Eu, Gd, Tb, Er, Yb or Lu; Tp- = hydrotris(pyrazol-1-yl)borate, pnxH = picolinic acid N-oxide} were synthesized and characterized. The complexes which contain Eu or Tb are emissive upon ligand excitation and substantially larger intensities of emission are associated with excitation of the pnx- ligand than with excitation of the Tp- ligand. The solid state structure (monoclinic, space group P21/a, R1 = 4.21%) of [Tb(Tp)2(pnx)] shows the complex to be eight-coordinate and monomeric, containing a pnx- co-ligand chelating via one N-oxide oxygen and one carboxylate oxygen. The geometry around the Tb3+ ion is distorted square antiprismatic with a steric angle sum of 0.79.

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Reference:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics

HPLC of Formula: 18583-60-3. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: Potassiumtris(1-pyrazolyl)borohydride, is researched, Molecular C9H10BKN6, CAS is 18583-60-3, about Bis[hydrotris(1-pyrazolyl)borato-κ3N,N’,N”]iron(III) tetrachloroferrate(III) acetonitrile solvate. Author is Hong, Chao Gang; Zhou, Ai Ju; Tong, Ming Liang.

Crystals of the title compound are monoclinic, space group P21/c, with a 9.779(4), b 20.122(8), c 15.667(6) Å, β 100.011(5)°; Z = 4, dc = 1.577; R = 0.047, Rw(F2) = 0.127 for 5080 reflections. Extensive weak C-H···Cl/N interactions exist between the octahedral [Fe(HBpz3-)2]+ cations [HBpz3- is hydrotris(pyrazolyl)borate], tetrahedral FeCl4- anions and MeCN solvent mols.

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Reference:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics