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[ CAS No. 51067-38-0 ] {[proInfo.proName]}

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Chemical Structure| 51067-38-0
Chemical Structure| 51067-38-0
Structure of 51067-38-0 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Pieterse, Lianie ; Beteck, Richard M. ; Baratte, Blandine , et al. DOI: PubMed ID:

Abstract: Protein kinases, including CDK9/CyclinT and Haspin, are regarded as potential drug targets in cancer therapy. Findings from a previous study suggested 7-azaindole as a privileged scaffold for producing inhibitors of CDK9/CyclinT and Haspin. Inspired by these findings, the current study synthesized and evaluated thirteen (13) C6-substituted 7-azaindole and twenty (20) C4-substituted structurally related 7H-pyrrolo[2,3-d]pyrimidine derivatives against a panel of protein kinases, including CDK9/CyclinT and Haspin. Eleven of the 7H-pyrrolo[2,3-d]pyrimidine derivatives exhibited activity toward CDK9/CyclinT, while 4 of compounds had activity against Haspin. The best CDK9/CyclinT (IC50 of 0.38 μM) and Haspin (IC50 of 0.11 μM) activities were achieved by compounds 7d and 7f, resp. Hence, these compounds may be valuable starting points for development of new anti-cancer drugs.

Keywords: 7-Deazapurine ; Anticancer ; CDK9/CylinT ; Haspin ; Protein kinase

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Product Details of [ 51067-38-0 ]

CAS No. :51067-38-0 MDL No. :MFCD00093312
Formula : C12H11BO3 Boiling Point : -
Linear Structure Formula :C6H5OC6H4B(OH)2 InChI Key :KFXUHRXGLWUOJT-UHFFFAOYSA-N
M.W : 214.02 Pubchem ID :2734377
Synonyms :
Chemical Name :(4-Phenoxyphenyl)boronic acid

Calculated chemistry of [ 51067-38-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 62.78
TPSA : 49.69 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 1.16
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 0.42
Consensus Log Po/w : 1.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.212 mg/ml ; 0.00099 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.198 mg/ml ; 0.000926 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0599 mg/ml ; 0.00028 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 51067-38-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 51067-38-0 ]

* 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 [ 51067-38-0 ]

[ 51067-38-0 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 1920-66-7 ]
  • [ 51067-38-0 ]
  • 4-amino-5-nitro-2-(4-phenoxyphenyl)pyrimidine [ No CAS ]
  • 2
  • [ 76-09-5 ]
  • [ 51067-38-0 ]
  • [ 269410-26-6 ]
  • 3
  • [ 19745-07-4 ]
  • [ 51067-38-0 ]
  • [ 76849-86-0 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; at 85℃; for 2h;Inert atmosphere; To a solution of <strong>[19745-07-4]2,5-dichloropyrazine</strong> (2.91 mmole) in 1,2-dimethoxyethane (9 mL), was added 4-(phenoxyphenyl)lboronic acid (3.49 mmole) and tetrakis(triphenylphosphine)palladium (0.145 mmole) followed by 2M Na2CO3 (3 mL). The resulting mixture was heated at 85 C for 2 hours. The reaction mixture was diluted with ethyl acetate and filtered through celite. The organic extract was dried over Na2SO4 and evaporated in vacuo. The crude product was purifed by biotage chromatography and then with prep TLC eluting with 5percent ethyl acetate and hexane mixture to give 2-chloro-5-(4-phenoxyphenyl)pyrazine.
  • 4
  • [ 38557-72-1 ]
  • [ 51067-38-0 ]
  • [ 1371537-32-4 ]
YieldReaction ConditionsOperation in experiment
89% With sodium carbonate;bis-triphenylphosphine-palladium(II) chloride; In water; acetonitrile; for 0.166667h;Inert atmosphere; Microwave irradiation; Example 1Synthesis Example 1Example 1 gives a specific example of the synthesis of the organometallic complex represented by the structural formula (100) in Embodiment 1 which is one embodiment of the present invention, (acetylacetonato)bis[3,5-dimethyl-2-(4-phenoxyphenyl)pyrazinato]iridium(III) (abbreviation: [Ir(dmpoppr)2(acac)]). A structure of [Ir(dmpoppr)2(acac)] is illustrated below. Step 1: Synthesis of 3,5-Dimethyl-2-(4-phenoxyphenyl)pyrazine (abbreviation: Hdmpoppr)First, into a recovery flask equipped with a reflux pipe were placed 1.35 g of <strong>[38557-72-1]2-chloro-3,5-dimethylpyrazine</strong>, 2.02 g of 4-phenoxyphenylboronic acid, 1.00 g of sodium carbonate, 0.043 g of bis(triphenylphosphine)palladium(II)dichloride (abbreviation: Pd(PPh3)2Cl2), 15 mL of water, and 15 mL of acetonitrile, and the air inside the flask was replaced with argon. Heating was performed by microwave irradiation (2.45 GHz, 100 W) of this reaction container for 10 minutes, so that reaction occurred. After that, water was added to this reaction solution, and extraction with dichloromethane was carried out. A solution of the obtained extract was washed with water and dried over magnesium sulfate. After the drying, the solution was filtered. After the solvent of this solution was distilled, the obtained residue was washed with methanol, so that the pyrazine derivative which was the object of the synthesis, Hdmpoppr, was obtained (a white powder in a yield of 89%). Note that a microwave synthesis system (Discover, produced by CEM Corporation) was used for the microwave irradiation. The synthesis scheme of Step 1 is illustrated in the following formulae (e).
  • 7
  • [ 953410-86-1 ]
  • [ 51067-38-0 ]
  • 5-bromo-7-(4-phenoxyphenyl)-1H-indazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In 1,4-dioxane; water; at 100℃; for 12h;Inert atmosphere; Compound <strong>[953410-86-1]5-bromo-7-iodo-1H-indazole</strong> 20c (2.0 g, 6.2 mmol), (4-phenoxyphenyl)boric acid (1.46 g, 6.8mmol), cesium carbonate (4.04 g, 12.4 mmol), [1,1'-bis(diphenylphosphine)ferrocene]palladium dichloride (453 mg, 0.62 mmol), 1,4-dioxane (50 mL), and water (10 mL) were mixed, degassed, and heated at 100C under nitrogen for 12 hrs. The mixture was cooled to room temperature, and then water (100 mL) was added. Next, the mixture was extracted with ethyl acetate (100 mL*2). The organic phases were combined, and desolventized under reduced pressure. The residue was purified by column chromatography on silica gel (dichloromethane/methanol = 30/1), to produce a target compound 5-bromo-7-(4-phenoxyphenyl)-1H-indazole 20d (1.6 g, white solid), yield: 71%. MS m/z(ESI):365, 367[M+1]
  • 8
  • [ 31161-46-3 ]
  • [ 51067-38-0 ]
  • C23H16O2S [ No CAS ]
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