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[ CAS No. 17933-03-8 ] {[proInfo.proName]}

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Chemical Structure| 17933-03-8
Chemical Structure| 17933-03-8
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Product Citations

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Yuan, Gengyang ; Dhaynaut, Maeva ; Lan, Yu , et al. DOI: PubMed ID:

Abstract: Metabotropic glutamate receptor 2 (mGluR2) is a therapeutic target for several neuropsychiatric disorders. An mGluR2 function in etiology could be unveiled by positron emission tomography (PET). In this regard, 5-(2-fluoro-4-[11C]methoxyphenyl)-2,2-dimethyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide ([11C]13, [11C]mG2N001), a potent negative allosteric modulator (NAM), was developed to support this endeavor. [11C]13 was synthesized via the O-[11C]methylation of phenol 24 with a high molar activity of 212 ± 76 GBq/μmol (n = 5) and excellent radiochemical purity (>99%). PET imaging of [11C]13 in rats demonstrated its superior brain heterogeneity and reduced accumulation with pretreatment of mGluR2 NAMs, VU6001966 (9) and MNI-137 (26), the extent of which revealed a time-dependent drug effect of the blocking agents. In a nonhuman primate, [11C]13 selectively accumulated in mGluR2-rich regions and resulted in high-contrast brain images. Therefore, [11C]13 is a potential candidate for translational PET imaging of the mGluR2 function.

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Hegde, Pooja V. ; Aragaw, Wassihun W. ; Cole, Malcolm S. , et al. DOI: PubMed ID:

Abstract: Tuberculosis (TB) remains a leading cause of infectious disease-related mortality and morbidity. Pyrazinamide (PZA) is a critical component of the first-line TB treatment regimen because of its sterilizing activity against non-replicating Mycobacterium tuberculosis (Mtb), but its mechanism of action has remained enigmatic. PZA is a prodrug converted by pyrazinamidase encoded by pncA within Mtb to the active moiety, pyrazinoic acid (POA) and PZA resistance is caused by loss-of-function mutations to pyrazinamidase. We have recently shown that POA induces targeted protein degradation of the enzyme PanD, a crucial component of the CoA biosynthetic pathway essential in Mtb. Based on the newly identified mechanism of action of POA, along with the crystal structure of PanD bound to POA, we designed several POA analogs using structure for interpretation to improve potency and overcome PZA resistance. We prepared and tested ring and carboxylic acid bioisosteres as well as 3, 5, 6 substitutions on the ring to study the structure activity relationships of the POA scaffold. All the analogs were evaluated for their whole cell antimycobacterial activity, and a few representative mols. were evaluated for their binding affinity, towards PanD, through isothermal titration calorimetry. We report that analogs with ring and carboxylic acid bioisosteres did not significantly enhance the antimicrobial activity, whereas the alkylamino-group substitutions at the 3 and 5 position of POA were found to be up to 5 to 10-fold more potent than POA. Further development and mechanistic anal. of these analogs may lead to a next generation POA analog for treating TB.

Keywords: Tuberculosis ; Pyrazinoic acid ; pyrazinamide

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Product Details of [ 17933-03-8 ]

CAS No. :17933-03-8 MDL No. :MFCD00040198
Formula : C7H9BO2 Boiling Point : -
Linear Structure Formula :(OH)2BC6H4CH3 InChI Key :BJQCPCFFYBKRLM-UHFFFAOYSA-N
M.W : 135.96 Pubchem ID :2733950
Synonyms :
Chemical Name :m-Tolylboronic acid

Calculated chemistry of [ 17933-03-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.23
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : -0.33
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : -0.3
Consensus Log Po/w : 0.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.81
Solubility : 2.1 mg/ml ; 0.0155 mol/l
Class : Very soluble
Log S (Ali) : -1.64
Solubility : 3.15 mg/ml ; 0.0231 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.64
Solubility : 3.09 mg/ml ; 0.0227 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 17933-03-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 17933-03-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 17933-03-8 ]

[ 17933-03-8 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 10386-27-3 ]
  • [ 17933-03-8 ]
  • [ 158503-49-2 ]
  • 2
  • [ 17933-03-8 ]
  • [ 626-13-1 ]
  • 3
  • [ 3621-82-7 ]
  • [ 17933-03-8 ]
  • [ 1315571-12-0 ]
YieldReaction ConditionsOperation in experiment
87% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 80℃; for 6h;Inert atmosphere; General procedure: A 1,4-dioxane solution (3?mL) of 1, arylboronic acid (1.2?equiv), aqueous K2CO3 (2.0?M, 1.0?mL) and Pd(PPh3)4 (3?mol?percent) was heated at 80?°C for 6?h under argon atmosphere. After cooling to 20?°C, H2O was added and the reaction mixture was extracted with CH2Cl2 (3×25?mL). The organic layers were dried (Na2SO4), filtered and concentrated in vacuo. The residue was purified by column chromatography (silica gel, heptane/EtOAc).#10;
  • 4
  • [ 4265-25-2 ]
  • [ 17933-03-8 ]
  • [ 64-19-7 ]
  • 2-methyl-(m-tolyl)-2,3-dihydrobenzofuran-3-yl acetate [ No CAS ]
  • 2-methyl-(m-tolyl)-2,3-dihydrobenzofuran-3-yl acetate [ No CAS ]
  • 5
  • potassium phosphate [ No CAS ]
  • [ 17933-03-8 ]
  • [ 16657-07-1 ]
  • [ 603-35-0 ]
  • 4-(3-methylphenyl)indene [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% With dichlorobis(triphenylphosphine)palladium[II]; In 1,2-dimethoxyethane; (1) Synthesis of 4-(3-methylphenyl)indene 38 g (180 mmol) of tripotassium phosphate, 100 mL of distilled water, 100 mL of DME, 10 g (73.6 mmol) of 3-methylphenylboronic acid, 12.0 g (61.5 mmol) of <strong>[16657-07-1]7-bromo-1H-indene</strong>, 323 mg (0.460 mmol) of dichlorobis(triphenylphosphine)palladium, and 432 mg (1.65 mmol) of triphenyl phosphine were put into a 500-mL glass reactor in that order, and then heated under reflux at 90 C. for 8 hours. This was left cooled to room temperature, then the reaction liquid was poured into 100 mL of distilled water, transferred into a separatory funnel, and extracted three times with hexane. At room temperature 6 mL of concentrated hydrochloric acid was added to the hexane solution, then stirred at room temperature for 30 minutes, the palladium compound was precipitated, filtered out through filter paper, and the filtrate was washed three times each with saturated saline water and distilled water, and dried with sodium sulfate. Sodium sulfate was filtered away, the solvent was evaporated away under reduced pressure, and the residue was purified through silica gel column chromatography (developing solvent, hexane/diisopropyl ether=20/1) to give 12.7 g (yield 100%) of 4-(3-methylphenyl)indene as a colorless oil.
  • 6
  • [ 17933-03-8 ]
  • [ 16657-07-1 ]
  • 2,2-bis(4-(3-methylphenyl)-inden-1-yl)propane [ No CAS ]
  • 7
  • [ 13304-62-6 ]
  • [ 17933-03-8 ]
  • C17H18FNO [ No CAS ]
  • C17H18FNO [ No CAS ]
  • 8
  • [ 17933-03-8 ]
  • [ 16657-07-1 ]
  • 4-(3-methylphenyl)indene [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% With bis-triphenylphosphine-palladium(II) chloride; potassium phosphate; triphenylphosphine; In 1,2-dimethoxyethane; water; at 90℃; for 8h; 38 g (180 mmol) of tripotassium phosphate, 100 mL of distilled water, 100 mL of DME, 10 g (73.6 mmol) of 3-methylphenylboronic acid, 12.0 g (61.5 mmol) of <strong>[16657-07-1]7-bromo-1H-indene</strong>, 323 mg (0.460 mmol) of dichlorobis(triphenylphosphine)palladium, and 432 mg (1.65 mmol) of triphenyl phosphine were put into a 500-mL glass reactor in that order, and then heated under reflux at 90 C. for 8 hours. This was left cooled to room temperature, then the reaction liquid was poured into 100 mL of distilled water, transferred into a separatory funnel, and extracted three times with hexane. At room temperature 6 mL of concentrated hydrochloric acid was added to the hexane solution, then stirred at room temperature for 30 minutes, the palladium compound was precipitated, filtered out through filter paper, and the filtrate was washed three times each with saturated saline water and distilled water, and dried with sodium sulfate. Sodium sulfate was filtered away, the solvent was evaporated away under reduced pressure, and the residue was purified through silica gel column chromatography (developing solvent, hexane/diisopropyl ether=20/1) to give 12.7 g (yield 100%) of 4-(3-methylphenyl)indene as a colorless oil.
  • 9
  • [ 52133-67-2 ]
  • [ 17933-03-8 ]
  • ethyl 2-(m-tolyl)-1H-pyrrole-3-carboxylate [ No CAS ]
  • 10
  • [ 17933-03-8 ]
  • [ 5350-41-4 ]
  • [ 620-47-3 ]
  • 11
  • [ 17933-03-8 ]
  • [ 39549-79-6 ]
  • 7-methyl-2-(m-tolyl)-2,3-dihydrobenzo[d][1,3,2]diazaborinin-4(1H)-one [ No CAS ]
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