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[ CAS No. 4122-68-3 ] {[proInfo.proName]}

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Chemical Structure| 4122-68-3
Chemical Structure| 4122-68-3
Structure of 4122-68-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 4122-68-3 ]

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Product Citations

Product Citations

Faisal Aziz ; Kanamata Reddy ; Virneliz Fernandez Vega , et al. DOI:

Abstract: The suppressor of T cell receptor signaling (Sts) proteins are negative regulators of immune signaling. Genetic inactivation of these proteins leads to significant resistance to infection. From a 590,000 compound high-throughput screen, we identified the 2-(1H)-quinolinone derivative, , as a putative inhibitor of Sts activity. , and a small library of derivatives, are competitive, selective inhibitors of Sts-1 with IC50 values from low to submicromolar. SAR analysis indicates that the , the acid, and the moieties are all essential for activity. A crystal structure confirmed the SAR and reveals key interactions between this class of compound and the . Although has poor cell permeability, we demonstrated that a liposomal preparation can inactivate the activity of Sts-1 in cells. These studies demonstrate that Sts-1 enzyme activity can be pharmacologically inactivated and provide foundational tools and insights for the development of immune-enhancing therapies that target the Sts proteins.

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Product Details of [ 4122-68-3 ]

CAS No. :4122-68-3 MDL No. :MFCD00000727
Formula : C8H6Cl2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VRBVHQUSAOKVDH-UHFFFAOYSA-N
M.W : 205.04 Pubchem ID :77771
Synonyms :

Calculated chemistry of [ 4122-68-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.75
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 3.23
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 2.84
Consensus Log Po/w : 2.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.0986 mg/ml ; 0.000481 mol/l
Class : Soluble
Log S (Ali) : -3.46
Solubility : 0.0719 mg/ml ; 0.000351 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.73
Solubility : 0.0383 mg/ml ; 0.000187 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 4122-68-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4122-68-3 ]

* 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.

  • Upstream synthesis route of [ 4122-68-3 ]
  • Downstream synthetic route of [ 4122-68-3 ]

[ 4122-68-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 4122-68-3 ]
  • [ 223576-64-5 ]
Reference: [1] Tetrahedron Letters, 2015, vol. 56, # 29, p. 4383 - 4387
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