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[ CAS No. 36823-88-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 36823-88-8
Chemical Structure| 36823-88-8
Chemical Structure| 36823-88-8
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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 [ 36823-88-8 ]

CAS No. :36823-88-8 MDL No. :MFCD00052329
Formula : C8H4ClF3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZXKKOFJYPRJFIE-UHFFFAOYSA-N
M.W : 224.56 Pubchem ID :142110
Synonyms :

Calculated chemistry of [ 36823-88-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.31
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 3.61
Log Po/w (WLOGP) : 4.22
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 2.93
Consensus Log Po/w : 3.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.63
Solubility : 0.0532 mg/ml ; 0.000237 mol/l
Class : Soluble
Log S (Ali) : -3.85
Solubility : 0.0318 mg/ml ; 0.000141 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.6
Solubility : 0.0569 mg/ml ; 0.000254 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.34

Safety of [ 36823-88-8 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2920
Hazard Statements:H225-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 36823-88-8 ]

* 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.

  • Upstream synthesis route of [ 36823-88-8 ]
  • Downstream synthetic route of [ 36823-88-8 ]

[ 36823-88-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 330-12-1 ]
  • [ 36823-88-8 ]
YieldReaction ConditionsOperation in experiment
25.1 g With thionyl chloride In N,N-dimethyl acetamide; toluene at 60℃; for 2 h; A)
4-(trifluoromethoxy)benzoyl chloride
To a suspension of 4-(trifluoromethoxy)benzoic acid (25.0 g) in toluene (300 mL) was added thionyl chloride (17.3 g) at room temperature.
To the reaction mixture was added N,N-dimethylacetamide (1 mL) solution, the mixture was stirred at 60°C for 2 hr, and the solvent was evaporated under reduced pressure to give the title compound (25.1 g).
1H NMR (300 MHz, DMSO-d6) δ 7.39-7.52 (2H, m), 8.01-8.11 (2H, m).
Reference: [1] Journal of Medicinal Chemistry, 1971, vol. 14, p. 921 - 925
[2] Journal of Medicinal Chemistry, 1991, vol. 34, # 5, p. 1630 - 1633
[3] Journal of Medicinal Chemistry, 2002, vol. 45, # 14, p. 3112 - 3129
[4] Patent: WO2006/84176, 2006, A2, . Location in patent: Page/Page column 31-32
[5] Patent: US4665074, 1987, A,
[6] Patent: WO2009/45382, 2009, A1, . Location in patent: Page/Page column 38
[7] Journal of Medicinal Chemistry, 2011, vol. 54, # 16, p. 5639 - 5659
[8] Patent: EP2848618, 2015, A1, . Location in patent: Paragraph 0522
[9] Journal of Medicinal Chemistry, 2017, vol. 60, # 18, p. 7658 - 7676
[10] Patent: WO2018/98500, 2018, A1, . Location in patent: Page/Page column 99
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