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[ CAS No. 108466-89-3 ] {[proInfo.proName]}

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Chemical Structure| 108466-89-3
Chemical Structure| 108466-89-3
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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 [ 108466-89-3 ]

CAS No. :108466-89-3 MDL No. :MFCD17019374
Formula : C11H21NO6 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OMBVJVWVXRNDSL-UHFFFAOYSA-N
M.W : 263.29 Pubchem ID :2755940
Synonyms :
Chemical Name :2,2-Dimethyl-4-oxo-3,8,11-trioxa-5-azatridecan-13-oic acid

Calculated chemistry of [ 108466-89-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 63.45
TPSA : 94.09 ?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) : -7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 0.23
Log Po/w (WLOGP) : 0.63
Log Po/w (MLOGP) : -0.19
Log Po/w (SILICOS-IT) : 0.46
Consensus Log Po/w : 0.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.89
Solubility : 33.8 mg/ml ; 0.128 mol/l
Class : Very soluble
Log S (Ali) : -1.77
Solubility : 4.52 mg/ml ; 0.0171 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.71
Solubility : 5.1 mg/ml ; 0.0194 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.95

Safety of [ 108466-89-3 ]

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

Application In Synthesis of [ 108466-89-3 ]

* 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 [ 108466-89-3 ]

[ 108466-89-3 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 6066-82-6 ]
  • [ 108466-89-3 ]
  • [ 911102-04-0 ]
YieldReaction ConditionsOperation in experiment
96% With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 0 - 20℃; for 16h;Inert atmosphere; To a round bottom flask were added acid 33 (640 mg, 2.43 mmol), N- hydroxysuccinimide (419 mg, 3.64 mmol), DMAP (30 mg, 0.25 mmol), and 10 mL CH2CI2 under N2. The mixture was cooled down to 0 C and then a solution of DCC (752 mg, 3.64 mmol) in 10 mL CH2CI2 was added dropwise. The mixture was allowed to warm up to room temperature slowly overnight (16 h). Lots of white precipitates formed during the reaction. The precipitates were filtered off and the filtrate was washed with 20 mL 0.05 N HCl(aq) twice. The organic layer was dried with Na2S04 and concentrated under vacuum. The residue was dispersed in 20 mL EtOAc, and the insoluble precipitates were filtered off. The filtrate was concentrated to give T2 as a colorless oil (840 mg, 96%). NMR (400 MHz, CDCL): d 4.99 (s, 1H), 4.51 (s, 2H), 3.81-3.64 (m, 4H), 3.54 (t, J= 5.2 Hz, 2H), 3.32 (br q, J= 5.2 Hz, 2H), 2.86 (s, 4H), 1.44 (m, 9H).
91% With diisopropyl-carbodiimide; In tetrahydrofuran; at 20℃; for 2h; Boc-AEEA-OH (26.4 g, 100 mmol) and HOSu (12.6 g, 110 mmol) were dissolved in 200 ml tetrahydrofuran. DIC (13.9 g, 110 mmol) was added dropwise under a condition of ice bath, and the reaction was continued at room temperature for 2 h after the dropwise addition. TLC showed that the reaction of the raw materials was completed. A vacuum concentration was performed, and the residue was recrystallized with EA to obtain 33.0 g of Boc-AEEA-OSu with yield: 91%, purity: 96.7%, MS: 361.4 (M+1).
  • 2
  • [ 305-53-3 ]
  • [ 139115-91-6 ]
  • [ 108466-89-3 ]
  • 3
  • [ 24424-99-5 ]
  • [ 108466-89-3 ]
  • 4
  • [ 108466-89-3 ]
  • 2-[2-(2-amino-ethoxy)-ethoxy]-<i>N</i>-{2-[2-(6-chloro-hexyloxy)-ethoxy]-ethyl}-acetamide [ No CAS ]
  • 5
  • [ 108466-89-3 ]
  • [ 920264-36-4 ]
  • 7
  • [ 108466-89-3 ]
  • Acetic acid (2R,3S,4R,5R,6S)-3-acetoxy-2-acetoxymethyl-5-acetylamino-6-[4-({2-[2-(2-tert-butoxycarbonylamino-ethoxy)-ethoxy]-acetylamino}-methyl)-phenoxy]-tetrahydro-pyran-4-yl ester [ No CAS ]
  • 8
  • [ 108466-89-3 ]
  • Acetic acid (2R,3S,4R,5R,6S)-3-acetoxy-2-acetoxymethyl-5-acetylamino-6-[4-({2-[2-(2-amino-ethoxy)-ethoxy]-acetylamino}-methyl)-phenoxy]-tetrahydro-pyran-4-yl ester; hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Synthesis of 8-tert-butyloxycarbonylamino-3,6-dioxaoctanoic acid (7) This compound was prepared in 83percent overall yield (4.3 g) as a thick yellow oil from 8-chloro-3,6-dioxaoctan-1-ol (3.35 g, 20.0 mmol) using Boc-carbonate (4.36 g, 20 mmol) in place of Fmoc-Cl in the procedure described above. 1H NMR (CDCl3) delta 4.18 (s, 2H), 4.2 (s, 2H), 3.34-3.77 (m, 8H), 1.5 (s, 9H). ESI-MS 264.1 (M+H+) (Calcd. 263.1).
  • 10
  • [ 24424-99-5 ]
  • [ 134978-97-5 ]
  • [ 108466-89-3 ]
YieldReaction ConditionsOperation in experiment
62.1% With sodium carbonate; In 1,4-dioxane; water; at 20℃; for 12h; Step 3a: To a stirred solution of compound 1a (5.0 g, 30.6 mmol) in 1,4-Dioxane (50 mL), Sodium carbonate (8.12 g, 76.5 mmol, dissolved in 10 mL water) and (Boc)2O (9.98 mL, 45.7 mmol) were added and stirred at room temperature for 12 h. The progress of reaction was monitored by TLC. The reaction mass was partitioned between diethyl ether and water. Then aqueous layer was made acidic (pH=3) by 3N HCl solution and was extracted with DCM (2×200 mL). Organic layer was washed with water, brine, dried over Na2SO4 and evaporated under reduced pressure to yield 50 g of pure 3a (Yield: 62.1%). LCMS: 263.0 (M+H)+
62.1% With sodium carbonate; In 1,4-dioxane; water; at 20℃; for 12h; To a stirred solution of compound la (5.0 g, 30.6 mmol) in 1,4-Dioxane (50 mL), Sodium carbonate (8.12 g, 76.5 mmol, dissolved in 10 mL water) and (Boc)20 (9.98 mL, 45.7 mmol) were added and stirred at room temperature for 12 h. The progress ofreaction was monitored by TLC. The reaction mass was partitioned between diethyl ether and water. Then aqueous layer was made acidic (pH = 3) by 3N HC1 solution and was extracted with DCM (2 x 200 mL). Organic layer was washed with water, brine, dried over Na2504 and evaporated under reduced pressure to yield 50 g of pure 3a (Yield:62.1%). LCMS: 263.0 (M+H).
  • 11
  • (2-(2-aminoethoxy)ethoxy)acetic acid methyl ester [ No CAS ]
  • [ 108466-89-3 ]
  • [ 1100909-84-9 ]
  • 12
  • [ 707542-11-8 ]
  • [ 108466-89-3 ]
  • [ 1154625-12-3 ]
  • 13
  • boc-Gly-Merrifield resin [ No CAS ]
  • [ 15761-39-4 ]
  • [ 13734-41-3 ]
  • [ 13836-37-8 ]
  • [ 54613-99-9 ]
  • [ 81-88-9 ]
  • [ 108466-89-3 ]
  • [ 1229593-79-6 ]
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