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[ CAS No. 90098-04-7 ] {[proInfo.proName]}

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Chemical Structure| 90098-04-7
Chemical Structure| 90098-04-7
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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 [ 90098-04-7 ]

CAS No. :90098-04-7 MDL No. :MFCD00866895
Formula : C19H15ClN2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ALLWOAVDORUJLA-UHFFFAOYSA-N
M.W : 370.79 Pubchem ID :5042
Synonyms :
OPC12759;Proamipide;Mucosta
Chemical Name :2-(4-Chlorobenzamido)-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid

Calculated chemistry of [ 90098-04-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.11
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 98.45
TPSA : 99.26 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 2.38
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 3.76
Consensus Log Po/w : 2.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.7
Solubility : 0.0744 mg/ml ; 0.000201 mol/l
Class : Soluble
Log S (Ali) : -4.11
Solubility : 0.0291 mg/ml ; 0.0000785 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.51
Solubility : 0.000114 mg/ml ; 0.000000306 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.76

Safety of [ 90098-04-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 90098-04-7 ]

* 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 [ 90098-04-7 ]

[ 90098-04-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 4876-10-2 ]
  • [ 90098-04-7 ]
  • 2
  • [ 64-17-5 ]
  • [ 4876-10-2 ]
  • [ 81918-01-6 ]
  • [ 90098-04-7 ]
YieldReaction ConditionsOperation in experiment
7.18 g (92.17%) With hydrogenchloride; sodium hydroxide; sodium ethanolate; In water; EXAMPLE 9 Synthesis of 2-(4-chlorobenzoylamino)-3-[2(1H)-quinolinon-4-yl]propionic Acid 100 ml of anhydrous ethyl alcohol and 2.23 g of sodium ethoxide (96percent) were added to a 500 ml flask, and the mixture was cooled down to below 5° C. After adding 7.91 g of diethyl 4-chlorobenzamidomalonate, the resulting solution was stirred at below 5° C. for one hour. 5.00 g of 4-bromomethylquinolinon was added to the mixture and the resulting solution was stirred at the room temperature for 16 hours to produce an intermediate, ethyl 2-(4-chlorobenzoylamino)-2-ethoxycarbonyl-3-[2(1H)-quinolinon-4-yl]propionate. After the completion of the reaction, 2.71 g of sodium hydroxide (93percent) was dissolved in 30 ml of purified water and this aqueous solution was added to the above solution, which was then stirred at the room temperature for about 2 hours. Subsequently, the resulting solution was warmed to about 60° C. and stirred for 2 hours to complete the reaction. The ethyl alcohol was removed through vacuum concentration, and purified water and 1N HCl were added to the residue for crystallization. The crystal thus obtained was filtered and then subjected to recrystallization with DMF and water to yield 7.18 g (92.17percent) of 2-(4-chlorobenzoylamino)-3-[2(1H)-quinolinon-4-yl]propionic acid. The data of melting point and 1H NMR were the same as those in Example 4.
7.17 g (92.04%) With hydrogenchloride; potassium hydroxide; sodium ethanolate; EXAMPLE 13 Synthesis of 2-(4-chlorobenzoylamino)-3-[2(1H)-quinolinon-4-yl]propionic Acid 100 ml of anhydrous ethyl alcohol and 2.23 g of sodium ethoxide (96percent) were added to a 500 ml flask, and the mixture was cooled down to below 5° C. After adding 7.91 g of diethyl 4-chlorobenzamidomalonate, the resulting solution was stirred at below 5° C. for one hour. 5.00 g of 4-bromomethylquinolinon was added to the mixture and the resulting solution was stirred at the room temperature for 16 hours to produce an intermediate, ethyl 2-(4-chlorobenzoylamino)-2-ethoxycarbonyl-3-[2(1H)-quinolinon-4-yl]propionate. After the completion of the reaction, 3.93 g of potassium hydroxide (90percent) was added to the above solution, which was then stirred at the room temperature for about 2 hours. Subsequently, the resulting solution was warmed to about 60° C. and stirred for 4 hours to complete the reaction. The concentrated hydrochloric acid were added to the residue for crystallization. The crystal thus obtained was filtered and then subjected to recrystallization with DMF and water to yield 7.17 g (92.04percent) of 2-(4-chlorobenzoylamino)-3-[2(1H)-quinolinon-4-yl]propionic acid. The data of melting point and 1H NMR were the same as those in Example 4.
7.08 g (90.88%) With hydrogenchloride; potassium hydroxide; sodium ethanolate; In water; EXAMPLE 11 Synthesis of 2-(4-chlorobenzoylamino)-3-[2(1H)-quinolinon-4-yl]propionic Acid 100 ml of anhydrous ethyl alcohol and 2.23 g of sodium ethoxide (96percent) were added to a 500 ml flask, and the mixture was cooled down to below 5° C. After adding 7.91 g of diethyl 4-chlorobenzamidomalonate, the resulting solution was stirred at below 5° C. for one hour. 5.00 g of 4-bromomethylquinolinon was added to the mixture and the resulting solution was stirred at the room temperature for 16 hours to produce an intermediate, -ethyl 2-(4-chlorobenzoylamino)-2-ethoxycarbonyl-3-[2(1H)-quinolinon-4-yl]propionate. After the completion of the reaction, 3.93 g of potassium hydroxide (90percent) was dissolved in 30 ml of purified water and this aqueous solution was added to the above solution, which was then stirred at the room temperature for about 2 hours. Subsequently, the resulting solution was warmed to about 60° C. and stirred for 2 hours to complete the reaction. The ethyl alcohol was removed through vacuum concentration, and purified water and 1N HCl were added to the residue for crystallization. The crystal thus obtained was filtered and then subjected to recrystallization with DMF and water to yield 7.08 g (90.88percent) of 2-(4-chlorobenzoylamino)-3-[2(1H)-quinolinon-4-yl]propionic acid. The data of melting point and 1H NMR were the same as those in Example 4.
7.15 g (91.78%) With hydrogenchloride; sodium hydroxide; sodium ethanolate; EXAMPLE 12 Synthesis of 2-(4-chlorobenzoylamino)-3-[2(1H)-quinolinon-4-yl]propionic Acid 100 ml of anhydrous ethyl alcohol and 2.23 g of sodium ethoxide (96percent) were added to a 500 ml flask, and the mixture was cooled down to below 5° C. After adding 7.91 g of diethyl 4-chlorobenzamidomalonate, the resulting solution was stirred at below 5° C. for one hour. 5.00 g of 4-bromomethylquinolinon was added to the mixture and the resulting solution was stirred at the room temperature for 16 hours to produce an intermediate, ethyl 2-(4-chlorobenzoylamino)-2-ethoxycarbonyl-3-[2(1H)-quinolinon-4-yl]propionate. After the completion of the reaction, 2.71 g of sodium hydroxide (93percent) was added to the above solution, which was then stirred at the room temperature for about 2 hours. Subsequently, the resulting solution was warmed to about 60° C. and stirred for 4 hours to complete the reaction. The concentrated hydrochloric acid were added to the residue for crystallization. The crystal thus obtained was filtered and then subjected to recrystallization with DMF and water to yield 7.15 g (91.78percent) of 2-(4-chlorobenzoylamino)-3-[2(1H)-quinolinon-4-yl]propionic acid. The data of melting point and 1H NMR were the same as those in Example 4.
6.7 g (86.0%) With hydrogenchloride; sodium hydroxide; sodium ethanolate; In water; EXAMPLE 10 Synthesis of 2-(4-chlorobenzoylamino)-3-[2(1H)-quinolinon-4-yl]propionic Acid 100 ml of anhydrous ethyl alcohol and 2.23 g of sodium ethoxide (96percent) were added to a 500 ml flask, and the mixture was cooled down to below 5° C. After adding 7.91 g of diethyl 4-chlorobenzamidomalonate, the resulting solution was stirred at below 5° C. for one hour. 5.00 g of 4-bromomethylquinolinon was added to the mixture and the resulting solution was stirred at the room temperature for 16 hours to produce an intermediate, ethyl 2-(4-chlorobenzoylamino)-2-ethoxycarbonyl-3-[2(1H)-quinolinon-4-yl]propionate. After the completion of the reaction, 2.71 g of sodium hydroxide (93percent) was dissolved in 30 ml of purified water and this aqueous solution was added to the above solution, which was then stirred at the room temperature for about 2 hours. Subsequently, the resulting solution was warmed to about 60° C. and stirred for 2 hours to complete the reaction. The ethyl alcohol was removed through vacuum concentration, and purified water and 1N HCl were added to the residue for crystallization. The crystal thus obtained was filtered and then subjected to recrystallization with methanol and potassium hydroxide to yield 6.7 g (86.0percent) of 2-(4-chlorobenzoylamino)-3-[2(1H)-quinolinon-4-yl]propionic acid. The data of melting point and 1H NMR were the same as those in Example 4.

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