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[ CAS No. 2840-26-8 ] {[proInfo.proName]}

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Chemical Structure| 2840-26-8
Chemical Structure| 2840-26-8
Structure of 2840-26-8 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Rathje, Oliver H. ; Perryman, Lara ; Payne, Richard J. , et al. DOI: PubMed ID:

Abstract: Mixed Lineage Kinase domain-Like pseudokinase (MLKL) is implicated in a broad range of diseases due to its role as the ultimate effector of necroptosis and has therefore emerged as an attractive drug target. Here, we describe the development of PROteolysis TArgeting Chimeras (PROTACs) as a novel approach to knock down MLKL through chem. means. A series of candidate degraders were synthesized from a high-affinity pyrazole carboxamide-based MLKL ligand leading to the identification of a PROTAC mol. that effectively degraded MLKL and completely abrogated cell death in a TSZ model of necroptosis. By leveraging the innate ability of these PROTACs to degrade MLKL in a dose-dependent manner, the quant. relationship between MLKL levels and necroptosis was interrogated. This work demonstrates the feasibility of targeting MLKL using a PROTAC approach and provides a powerful tool to further our understanding of the role of MLKL within the necroptotic pathway.

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Product Details of [ 2840-26-8 ]

CAS No. :2840-26-8 MDL No. :MFCD00002521
Formula : C8H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :FDGAEAYZQQCBRN-UHFFFAOYSA-N
M.W : 167.16 Pubchem ID :17823
Synonyms :

Calculated chemistry of [ 2840-26-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.3
TPSA : 72.55 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.81
Log Po/w (XLOGP3) : 0.76
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : -0.37
Log Po/w (SILICOS-IT) : 0.5
Consensus Log Po/w : 0.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.59
Solubility : 4.27 mg/ml ; 0.0255 mol/l
Class : Very soluble
Log S (Ali) : -1.86
Solubility : 2.29 mg/ml ; 0.0137 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.53
Solubility : 4.91 mg/ml ; 0.0294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 2840-26-8 ]

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 [ 2840-26-8 ]

* 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 [ 2840-26-8 ]

[ 2840-26-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 24424-99-5 ]
  • [ 2840-26-8 ]
  • [ 306937-12-2 ]
YieldReaction ConditionsOperation in experiment
65% With sodium hydroxide; In tetrahydrofuran; at 20℃; for 12.5h;Cooling with ice; 3-Amino-p-anisic acid (1) (20.0 g,119 mmol)was suspended in asolution of NaOH (1 mol/L, 180 mL) and THF (150 mL). The mixturewas cooled in an ice bath. A solution of di-tert-butyl dicarbonate(Boc)2O (104.4 g, 479 mmol) in THF (70 mL) was then addeddropwise over a period of 30 min under stirring. The ice-bath wasremoved after dropping and the mixture was stirred for another12 h at room temperature. Thereafter, the THF was removed invacuo, and the remaining aqueous solution was diluted with water.The resulting mixture was extracted three times with AcOEt(70mL 3). The aqueous layer was acidified with concentrated HClto neutralize PH to 4e5 and extracted with AcOEt (80 mL 3). Thecombined organic layers were washed with water, and dried overNa2SO4. Then filtration and concentration in vacuo gave (2) (20.78 g,65%) as off-white solid, which was used for the next step withoutfurther purification.
65% With sodium hydroxide; In tetrahydrofuran; at 20℃; for 5.0h;Cooling with ice; 20 g of 3-amino-4-methoxybenzoic acid (Compound 1) was dissolved in 180 ml of sodium hydroxide solution, 150 ml of tetrahydrofuran was added thereto, and a solution of BOC anhydride (104,4 g) in tetrahydrofuran (70 ml) was added dropwise to the ice bath The ice bath was removed and stirred at room temperature for 5 hours. After the completion of the stirring, the product was extracted with 80 ml of ethyl acetate, and the organic phase was combined and washed with saturated sodium chloride, and the mixture was washed with anhydrous sulfuric acid Sodium dry.Rotate the liquid to give 20.78 g of an off-white solid 3 - ((tert-butoxycarbonyl) amino) -4-methoxybenzoic acid (Compound 2) in 65% yield;
50% 1) 1.0 g (6 mmol) 3-amino-4-methoxybenzoic acid is dissolved in 10 ml 4N NaOH aqueous solution, 2.5 ml (11 mmol) tert-butyric anhydride is slowly dropped into the solution. The mixture is heated up to 50 C. until the reaction finishes and the resulted alkaline solution is quickly acidified to pH=2 using 1 N hydrochloric acid and extracted three times using chloroform. The chloroform extract is pooled and desiccated with anhydrate sodium sulfate, subsequently condensed to dryness to obtain 0.8 g off- white solid, yield: 50%.
  • 2
  • [ 40757-20-8 ]
  • [ 2840-26-8 ]
  • 3
  • [ 2840-26-8 ]
  • [ 62-53-3 ]
  • [ 120-35-4 ]
YieldReaction ConditionsOperation in experiment
76% 4.2.5.1 3-Amino-4-methoxy-N-phenylbenzamide (1-M5) A total of 0.17 mL (0.18 mmol) of DIC and 0.24 g (0.18 mmol) of HOBt were added to a dichloromethane solution of 0.20 g (0.12 mmol) of 1 at room temperature, and the reaction mixture was stirred for 0.5 h. Then, 0.13 mL (0.14 mmol) of aniline was added to the mixture. After approximately 3 h, 0.5 N NaOH was added to the solution. The lower layer was isolated, and 0.5 N HCl was added until the aqueous solution was neutral. The dichloromethane layer was washed three times with 10 mL of water, and then MgSO4 was added. After 2 h, the solution was filtered, and the solvent was removed. The residue was purified by column chromatography on silica gel (eluent: petroleum ether:ethyl acetate = 3:1) to yield the desired compound as a white solid (yield: 76%). Mp: 197-198 C. 1H NMR (400 MHz, DMSO-d6) delta (ppm): 9.92 (1H, s, NH), 7.74 (2H, d, J = 9.0 Hz, PhH), 7.32 (2H, m, PhH), 7.21 (2H, d, J = 8.0 Hz, PhH), 7.06 (1H, m, PhH), 6.88 (1H, d, J = 8.0 Hz, PhH), 4.90 (2H, br s, NH2), 3.83 (3H, s, OCH3). ESI-MS (m/z): 243 (M + H)+.
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