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[ CAS No. 4530-20-5 ] {[proInfo.proName]}

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Chemical Structure| 4530-20-5
Chemical Structure| 4530-20-5
Structure of 4530-20-5 * 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 [ 4530-20-5 ]

CAS No. :4530-20-5 MDL No. :MFCD00002690
Formula : C7H13NO4 Boiling Point : -
Linear Structure Formula :(CH3)3COC(O)NHCH2C(O)OH InChI Key :VRPJIFMKZZEXLR-UHFFFAOYSA-N
M.W : 175.18 Pubchem ID :78288
Synonyms :

Calculated chemistry of [ 4530-20-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.05
TPSA : 75.63 Ų

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) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 0.52
Log Po/w (WLOGP) : 0.6
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : -0.39
Consensus Log Po/w : 0.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.92
Solubility : 20.9 mg/ml ; 0.119 mol/l
Class : Very soluble
Log S (Ali) : -1.68
Solubility : 3.67 mg/ml ; 0.0209 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.61
Solubility : 43.3 mg/ml ; 0.247 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 4530-20-5 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310-P403-P501 UN#:N/A
Hazard Statements:H318 Packing Group:N/A
GHS Pictogram:
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