Category: 6515-58-8

Modeling Robust QSAR 3: SOM-4D-QSAR with Iterative Variable Elimination IVE-PLS: Application to Steroid, Azo Dye, and Benzoic Acid Series was written by Bak, Andrzej;Polanski, Jaroslaw. And the article was included in Journal of Chemical Information and Modeling in 2007.HPLC of Formula: 6515-58-8 This article mentions the following:

In the current paper we present a receptor-independent 4D-QSAR method based on self-organizing mapping (SOM-4D-QSAR) and in particular focus on its pharmacophore mapping ability. We use a novel stochastic procedure to verify the predictive ability of the method for a large population of 4D-QSAR models generated. This systematic study was conducted on a series of benzoic acids, azo dyes, and steroids that bind aromatase. We show that the 4D-QSAR method coupled with IVE-PLS provides a very stable and predictive modeling technique. The method enables us to identify the mol. motifs contributing the most to the fiber-dye affinity and the aromatase enzyme binding activity of the steroid. However, the method appeared much less effective for the benzoic acid series, in which the efficacy was limited by electronic effects strictly correlated to a single conformer. In the experiment, the researchers used many compounds, for example, 3-(Bromomethyl)benzoic acid (cas: 6515-58-8HPLC of Formula: 6515-58-8).

3-(Bromomethyl)benzoic acid (cas: 6515-58-8) belongs to organobromine compounds. A variety of minor organobromine compounds are found in nature, but none are biosynthesized or required by mammals. Organobromine compounds have fallen under increased scrutiny for their environmental impact. The principal reactions for organobromides include dehydrobromination, Grignard reactions, reductive coupling, and nucleophilic substitution.HPLC of Formula: 6515-58-8

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Synthesis, Antioxidant, Anti-Inflammatory, and Antimicrobial Screening of Newer Thiophene-Fused Arylpyrazolyl 1,3,4-Oxadiazoles was written by Mahajan, Pravin;Nikam, Mukesh;Chate, Asha;Nimbalkar, Urja;Patil, Vrushali;Bobade, Anil;Chaudhari, Abhay;Deolankar, Dattatray;Javale, Balasaheb;Gill, Charansingh. And the article was included in Phosphorus, Sulfur and Silicon and the Related Elements in 2015.Category: bromides-buliding-blocks This article mentions the following:

A series of newer 1,3,4-oxadiazole derivatives containing a thiophene fused with pyrazole moiety of pharmacol. significance have been synthesized. The compounds were characterized by ¹H NMR, IR, and mass spectral techniques. The compounds were screened for their in vitro antioxidant, anti-inflammatory and antimicrobial activities. Several compounds showed significant antioxidant activity. One compound showed good anti-inflammatory activity. One compound showed activity . against bacterial and fungal strains. The synthesis of the target compounds was achieved using 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid hydrazide as a starting material. The title compounds thus formed included 3-methyl-1-phenyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1H-thieno[2,3-c]pyrazole. In the experiment, the researchers used many compounds, for example, 3-(Bromomethyl)benzoic acid (cas: 6515-58-8Category: bromides-buliding-blocks).

3-(Bromomethyl)benzoic acid (cas: 6515-58-8) belongs to organobromine compounds. Most of the natural organobromine compounds are produced by marine organisms, and several brominated metabolites with antibacterial, antitumor, antiviral, and antifungal activity have been isolated from seaweed, sponges, corals, molluscs, and others. When the molecular ion is detected, the bromine and chlorine isotope patterns are very distinct, but caution is to be exercised for certain mixed chlorinated/brominated compounds, which can look similar to homohalogen patterns.Category: bromides-buliding-blocks

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Synthesis and Structure-Activity Relationships of Stilbene Retinoid Analogs Substituted with Heteroaromatic Carboxylic Acids was written by Beard, Richard L.;Colon, Diana F.;Gillett, Samuel J.;Henry, Elizabeth;Marler, Deborah K.;Song, Tae;Denys, Lydia;Garst, Michael E.;Arefieg, Taghreed. And the article was included in Journal of Medicinal Chemistry in 1995.Computed Properties of C8H7BrO2 This article mentions the following:

Retinoids elicit biol. responses by activating a series of nuclear receptors. Six retinoid receptors belonging to two families are currently known: retinoic acid receptors (RAR_{浼?灏?and绾?/sub>) and retinoid X receptors (RXR浼?灏?and绾?/sub>). Stilbene retinoid analogs of retinoic acid (RA), such as (E)-4-[2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)propen-1-yl]benzoic acid (TTNPB) and (E)-4-[2-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)propen-1-yl]benzoic acid (3-methyl-TTNPB) (I), display differential RAR and RXR activities, depending on the substituent at C3 of the naphthalene ring. The authors report here structural modifications of the benzoate moiety of I that result in analogs with greater RXR selectivity as well as those with pan-agonist (activate both RAR and RXR receptors) activities, analyze the structural features that impart receptor selectivity, and describe a stereoselective method for the synthesis of these analogs. The biol. activities associated with the RAR and RXR receptors were examined by testing representative examples with different receptor activation profiles for their ability to induce tissue transglutaminase (Tgase) activity in a human promyelocytic leukemia cell line (HL-60 cdm-1) and to inhibit tumor-promoter-induced ornithine decarboxylase (ODC) activity in hairless mouse skin. These results suggest that RAR agonists and RXR agonists may have different therapeutic applications. Finally, the authors show that RXR agonists are significantly reduced in teratogenic potency relative to RAR agonists and may therefore have significant advantages in clin. practice. In the experiment, the researchers used many compounds, for example, 3-(Bromomethyl)benzoic acid (cas: 6515-58-8Computed Properties of C8H7BrO2).}

3-(Bromomethyl)benzoic acid (cas: 6515-58-8) belongs to organobromine compounds. Organo bromine compounds are versatile compounds and are widely used in diverse fields. Organo bromine derivatives are used in the dye sector, as an indicator in analytical chemistry (Bromothymol blue is a popular indicator). Many of the alkyl bromine derivatives are excellent alkylating agents since bromides are good leaving groups. Tribromides, like tetrabutylammonium tribromide, are used as a solid source of bromine. N-bromosuccimide (NBS) is used for the selective bromination of allylic bonds.Computed Properties of C8H7BrO2

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Condensed isoquinolines. Part 9. Alkylation of 7,12-dihydro-5H-isoquino[2,3-a]quinazolin-5-ones was written by Kisel, V. M.;Potikha, L. M.;Kovtunenko, V. A.. And the article was included in Chemistry of Heterocyclic Compounds (New York)(Translation of Khimiya Geterotsiklicheskikh Soedinenii) in 2000.Safety of 3-(Bromomethyl)benzoic acid This article mentions the following:

The alkylation of 7,12-dihydro-5H-isoquino[2,3-a]quinazolin-5-one proceeds at N(6) or C(7) depending on the type of alkylating agent and reaction conditions. C(7)-alkylation occurs in the presence of base. The secondary alkylation of the 7-alkyl derivatives occurs at the same position under these conditions. Depending on the conditions, the reaction with ortho-xylylene dibromide leads to spiro[5H-isoquino-[2,3-a]quinazolin-7(12H),2′-indane]-5-one or 11-oxo-4b,5,10,16-tetrahydro-11H-10a-azonia-15b-azadibenzo[a,e]pleiadene bromide. In the experiment, the researchers used many compounds, for example, 3-(Bromomethyl)benzoic acid (cas: 6515-58-8Safety of 3-(Bromomethyl)benzoic acid).

3-(Bromomethyl)benzoic acid (cas: 6515-58-8) belongs to organobromine compounds. Bromine is more electronegative than carbon (2.9 vs 2.5). Consequently, the carbon in a carbon閳ユ彽romine bond is electrophilic, i.e. alkyl bromides are alkylating agents. When the molecular ion is detected, the bromine and chlorine isotope patterns are very distinct, but caution is to be exercised for certain mixed chlorinated/brominated compounds, which can look similar to homohalogen patterns.Safety of 3-(Bromomethyl)benzoic acid

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Structure-Activity Relationships of 9-Substituted-9-Dihydroerythromycin-Based Motilin Agonists: Optimizing for Potency and Safety was written by Shaw, Simon J.;Chen, Yue;Zheng, Hao;Fu, Hong;Burlingame, Mark A.;Marquez, Saul;Li, Yong;Claypool, Mark;Carreras, Christopher W.;Crumb, William;Hardy, Dwight J.;Myles, David C.;Liu, Yaoquan. And the article was included in Journal of Medicinal Chemistry in 2009.Formula: C8H7BrO2 This article mentions the following:

A series of 9-dihydro-9-acetamido-N-desmethyl-N-iso-Pr erythromycin A analogs and related derivatives was generated as motilin agonists. The compounds were optimized for potency while showing both minimal antibacterial activity and hERG inhibition. As the substituent on the amide was increased in lipophilicity the potency and hERG inhibition increased, while polar groups lowered potency, without significantly impacting hERG inhibition. The N-Me acetamide (7a) showed the optimal in vitro profile and was probed further by varying the chain length to the macrocycle as well as changing the macrocycle scaffold. Compound 7a remained the compound with the best in vitro properties. In the experiment, the researchers used many compounds, for example, 3-(Bromomethyl)benzoic acid (cas: 6515-58-8Formula: C8H7BrO2).

3-(Bromomethyl)benzoic acid (cas: 6515-58-8) belongs to organobromine compounds. Bromo compounds are employed in a variety of metal-catalyzed coupling reactions. They are also ideal candidates for the synthesis of Grignard reagents that have wide-applicability in organic synthesis. In the pharmaceutical industry organo bromine derivatives are used as sedatives, vasodilators, antiseptic agents, and anticancer agents.Formula: C8H7BrO2

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

5-Amidinoindoles as dual inhibitors of coagulation factors IXa and Xa was written by Batt, Douglas G.;Qiao, Jennifer X.;Modi, Dilip P.;Houghton, Gregory C.;Pierson, Deborah A.;Rossi, Karen A.;Luettgen, Joseph M.;Knabb, Robert M.;Jadhav, P. K.;Wexler, Ruth R.. And the article was included in Bioorganic & Medicinal Chemistry Letters in 2004.Application of 6515-58-8 This article mentions the following:

Structural features of the 5-amidinoindole inhibitor I of factor Xa, which displayed modest inhibition of factor IXa were varied to increase potency and improve selectivity for factor IXa. Several analogs of I with greatly diminished factor Xa selectivity were prepared and the structural features favorable for factor IXa activity were identified. In the experiment, the researchers used many compounds, for example, 3-(Bromomethyl)benzoic acid (cas: 6515-58-8Application of 6515-58-8).

3-(Bromomethyl)benzoic acid (cas: 6515-58-8) belongs to organobromine compounds. Many of the organo bromine compounds are relatively nonpolar. Bromine is more electronegative than carbon (2.8 vs 2.5) and hence the carbon in a carbon鑱砨romine bond is electrophilic in nature. When the molecular ion is detected, the bromine and chlorine isotope patterns are very distinct, but caution is to be exercised for certain mixed chlorinated/brominated compounds, which can look similar to homohalogen patterns.Application of 6515-58-8

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

QSAR’s from similarity matrices. Technique validation and application in the comparison of different similarity evaluation methods was written by Good, Andrew C.;Peterson, Stephen J.;Richards, W. Graham. And the article was included in Journal of Medicinal Chemistry in 1993.SDS of cas: 6515-58-8 This article mentions the following:

It has recently been shown that good quant. structure-activity relationships can be obtained through statistical anal. of mol. similarity matrixes. Here we extend the technique to seven addnl. mol. series, previously studied using Comparative Mol. Field Anal. (CoMFA) methodol. The results are used to confirm technique applicability across a wider range of QSAR problems and to compare quant. the ability of various similarity indexes to describe biol. systems. The relative merits of this technique in comparison to CoMFA are discussed. In the experiment, the researchers used many compounds, for example, 3-(Bromomethyl)benzoic acid (cas: 6515-58-8SDS of cas: 6515-58-8).

3-(Bromomethyl)benzoic acid (cas: 6515-58-8) belongs to organobromine compounds. Organo bromine compounds are versatile compounds and are widely used in diverse fields. Organo bromine derivatives are used in the dye sector, as an indicator in analytical chemistry (Bromothymol blue is a popular indicator). When the molecular ion is detected, the bromine and chlorine isotope patterns are very distinct, but caution is to be exercised for certain mixed chlorinated/brominated compounds, which can look similar to homohalogen patterns.SDS of cas: 6515-58-8

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Design, synthesis and biological evaluation of novel naphthoquinone derivatives as IDO1 inhibitors was written by Pan, Liangkun;Zheng, Qiang;Chen, Yu;Yang, Rui;Yang, Yanyan;Li, Zhongjun;Meng, Xiangbao. And the article was included in European Journal of Medicinal Chemistry in 2018.COA of Formula: C8H7BrO2 This article mentions the following:

Indoleamine 2,3-dioxygenase 1 mediated kynurenine pathway of tryptophan degradation is identified as an appealing and novel target in immunotherapy for the treatment of cancer. In this study, a novel series of naphthoquinone derivatives were synthesized, characterized and evaluated for their inhibitory activities against IDO1, and their structure-activity relationship was investigated. Among them, five compounds, e.g., I,displayed potent IDO1 inhibitory activities with IC₅₀ values ranging between 18 and 61 nM, which are more potent than INCB024360 undergoing clin. trial III evaluation. In addition, three compounds, e.g. II, decreased the kynurenine levels in rat plasma by 30%-50%. Compounds exhibiting excellent IDO1 inhibitory activities were also evaluated for their inhibitory activities against tryptophan 2,3-dioxygenase (TDO). Of which, compound II (IDO1 IC₅₀ = 120 nM) showed promising TDO inhibition (IC₅₀ 72 nM) and was identified as an IDO1/TDO dual inhibitor. In the experiment, the researchers used many compounds, for example, 3-(Bromomethyl)benzoic acid (cas: 6515-58-8COA of Formula: C8H7BrO2).

3-(Bromomethyl)benzoic acid (cas: 6515-58-8) belongs to organobromine compounds. Organo bromine compounds are versatile compounds and are widely used in diverse fields. Organo bromine derivatives are used in the dye sector, as an indicator in analytical chemistry (Bromothymol blue is a popular indicator). Commercially available organobromine pharmaceuticals include the vasodilator nicergoline, the sedative brotizolam, the anticancer agent pipobroman, and the antiseptic merbromin. COA of Formula: C8H7BrO2

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Substituted dienes prepared from betulinic acid – Synthesis, cytotoxicity, mechanism of action, and pharmacological parameters was written by Pokorny, Jan;Olejnikova, Denisa;Frydrych, Ivo;Liskova, Barbora;Gurska, Sona;Benicka, Sandra;Sarek, Jan;Kotulova, Jana;Hajduch, Marian;Dzubak, Petr;Urban, Milan. And the article was included in European Journal of Medicinal Chemistry in 2021.Synthetic Route of C8H7BrO2 This article mentions the following:

A set of new substituted dienes were synthesized from betulinic acid by its oxidation to 30-oxobetulinic acid followed by the Wittig reaction. Cytotoxicity of all compounds was tested in vitro in eight cancer cell lines and two noncancer fibroblasts. Almost all dienes were more cytotoxic than betulinic acid. Four compounds had IC₅₀ below 5娓璵ol/L; I and II were selected for studies of the mechanism of action. Cell cycle anal. revealed an increase in the number of apoptotic cells at 5 x IC₅₀ concentration, where activation of irreversible changes leading to cell death can be expected. Both I and II led to the accumulation of cells in the G0/G1 phase with partial inhibition of DNA/RNA synthesis at 1 x IC₅₀ and almost complete inhibition at 5 x IC₅₀. Interestingly, compound II at 5 x IC₅₀ caused the accumulation of cells in the S phase. Higher concentrations of tested drugs probably inhibit more off-targets than lower concentrations Mechanisms disrupting cellular metabolism can induce the accumulation of cells in the S phase. Both compounds I and II trigger selective apoptosis in cancer cells via intrinsic pathway, which we have demonstrated by changes in the expression of the crucial apoptosis-related protein. Pharmacol. parameters of derivative I were superior to II, therefore I was the finally selected candidate for the development of anticancer drug. In the experiment, the researchers used many compounds, for example, 3-(Bromomethyl)benzoic acid (cas: 6515-58-8Synthetic Route of C8H7BrO2).

3-(Bromomethyl)benzoic acid (cas: 6515-58-8) belongs to organobromine compounds. Bromine is more electronegative than carbon (2.9 vs 2.5). Consequently, the carbon in a carbon閳ユ彽romine bond is electrophilic, i.e. alkyl bromides are alkylating agents. When the molecular ion is detected, the bromine and chlorine isotope patterns are very distinct, but caution is to be exercised for certain mixed chlorinated/brominated compounds, which can look similar to homohalogen patterns.Synthetic Route of C8H7BrO2

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Palladium(II) and platinum(II) complexes of ((2-pyridyl)pyrazol-1-ylmethyl)benzoic acids: Synthesis, Solid state characterisation and biological cytotoxicity was written by McKay, Aidan P.;Lo, Warrick K. C.;Preston, Dan;Giles, Gregory I.;Crowley, James D.;Barnsley, Jonathan E.;Gordon, Keith C.;McMorran, David A.. And the article was included in Inorganica Chimica Acta in 2016.COA of Formula: C8H7BrO2 This article mentions the following:

The new ligands 3-(3-(2-pyridyl)pyrazol-1-ylmethyl)benzoic acid (L2) and 5-(3-(2-pyridyl)pyrazol-1-ylmethyl)benzene 1,3-dicarboxylic acid (L3) are reported and the synthesis and characterization of [PdCl₂(L)] and [PtCl₂(L)] complexes of these and the previously reported 4-(3-(2-pyridyl)pyrazol-1-ylmethyl)benzoic acid (L1) are described. In the solid state, the square planar complexes assemble via hydrogen bonding interactions involving COOH and M-Cl groups as well as by various 锜?stacking interactions involving the aromatic rings on the ligands and, notably, the chelate rings. Hirshfeld surface anal. has been used to gain insight into the assembly of the mols. Preliminary studies of the biol. cytotoxicity of the [PtCl₂(L)] complexes against A549 and MDA-MB-231 cancer cell lines are reported. In the experiment, the researchers used many compounds, for example, 3-(Bromomethyl)benzoic acid (cas: 6515-58-8COA of Formula: C8H7BrO2).

3-(Bromomethyl)benzoic acid (cas: 6515-58-8) belongs to organobromine compounds. A variety of minor organobromine compounds are found in nature, but none are biosynthesized or required by mammals. Organobromine compounds have fallen under increased scrutiny for their environmental impact. One prominent application of synthetic organobromine compounds is the use of polybrominated diphenyl ethers as fire-retardants, and in fact fire-retardant manufacture is currently the major industrial use of the element bromine.COA of Formula: C8H7BrO2

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary