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[ CAS No. 618-46-2 ] {[proInfo.proName]}

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Chemical Structure| 618-46-2
Chemical Structure| 618-46-2
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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 [ 618-46-2 ]

CAS No. :618-46-2 MDL No. :MFCD00000671
Formula : C7H4Cl2O Boiling Point : -
Linear Structure Formula :- InChI Key :WHIHIKVIWVIIER-UHFFFAOYSA-N
M.W : 175.01 Pubchem ID :69252
Synonyms :

Calculated chemistry of [ 618-46-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.64
TPSA : 17.07 ?2

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) : -4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 3.66
Log Po/w (WLOGP) : 2.72
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 2.79

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.61
Solubility : 0.0431 mg/ml ; 0.000246 mol/l
Class : Soluble
Log S (Ali) : -3.71
Solubility : 0.0343 mg/ml ; 0.000196 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.57
Solubility : 0.0467 mg/ml ; 0.000267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.17

Safety of [ 618-46-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 618-46-2 ]

* 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 [ 618-46-2 ]

[ 618-46-2 ] Synthesis Path-Downstream   1~20

  • 1
  • [ 67198-21-4 ]
  • [ 618-46-2 ]
  • 3-Chloro-N-((1S,2S)-2-dimethylamino-cyclohexyl)-benzamide [ No CAS ]
  • 2
  • [ 23218-93-1 ]
  • [ 618-46-2 ]
  • 3-(3-Chloro-benzoylamino)-5-nitro-benzoic acid methyl ester [ No CAS ]
  • 3
  • [ 23218-93-1 ]
  • [ 618-46-2 ]
  • 3-(3-Chloro-benzoylamino)-5-nitro-benzoic acid methyl ester [ No CAS ]
  • 3-Amino-5-nitro-benzoic acid methyl ester; hydrochloride [ No CAS ]
  • 4
  • [ 618-46-2 ]
  • [ 10234-66-9 ]
  • (3-Chloro-phenyl)-(5-hydroxy-1-methyl-1H-pyrazol-4-yl)-methanone [ No CAS ]
  • 5
  • [ 1095-03-0 ]
  • [ 618-46-2 ]
  • [ 61002-52-6 ]
  • 6
  • [ 40230-24-8 ]
  • [ 618-46-2 ]
  • 3-chloro-<i>N</i>-(4,6-diphenyl-pyrimidin-2-yl)-benzamide [ No CAS ]
  • 7
  • [ 618-46-2 ]
  • [ 14062-29-4 ]
  • 8
  • [ 618-46-2 ]
  • [ 28179-47-7 ]
  • [ 325981-11-1 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In tetrahydrofuran; diethyl ether; water; ethyl acetate; Preparation of 3-[(3-Chlorophenyl)carbonylamino]-5-(methoxycarbonyl)benzoic Acid (Compound 70) To 0.576 g (2.49 mmol) of compound 68 was added 10 mL of THF, 10 mL of water, and 2.6 mL of a 1N aqueous solution of sodium hydroxide. To this reaction solution was added, alternately in small portions, a solution of 341 muL (2.74 mmol) of 3-chlorobenzoyl chloride (compound 69) in 5 mL of THF and 2.6 mL of a 1N aqueous solution of sodium hydroxide. During the additions, the pH of the reaction solution was checked by pH paper and the reaction was kept at a pH greater than 8. After complete addition, TLC indicated some compound 68 remained. The above procedure was repeated using 150 muL (1.21 mmol) of 3-chlorobenzoyl chloride (69) in 5 mL THF and enough 1N aqueous sodium hydroxide to maintain a reaction solution pH above 8. After TLC analysis indicated complete consumption of compound 68, the reaction was extracted with ethyl acetate and 0.5 N aqueous sodium bicarbonate. Then, the aqueous layer was acidified with 6 N HCl and extracted with ethyl acetate. The organic layer was dried (MgSO4), filtered, and volatiles removed in vacuo. The resulting residue was treated with ethyl acetate/diethyl ether 50/50 to form a white solid that was collected by vacuum filtration. This provided 0.604 g of the desired product. The product was identified by 1H NMR and mass spectroscopy and purity was assessed by RP-HPLC.
  • 9
  • [ 7037-49-2 ]
  • [ 618-46-2 ]
  • [ 89-61-2 ]
  • [ 1314530-85-2 ]
YieldReaction ConditionsOperation in experiment
39% A mixture of 1.00 g (5.21 mmol) of 2,5-dichloronitrobenzene and 1.01 g (7.81 mmol) of 4-piperdineethanol in N,N-dimethylformamide (3 mL) is heated at 130 °C and stirred overnight. The mxiture is cooled to room temperature, diluted with water and extracted with ethyl acetate. The combined organic phase is washed with brine, dried over anhydrous sodium sulfate and concentrated under reduced pressure to provide a red oil. The residue is dissolved in ethanol (15 mL) and 0.20 g (0.19 mmol) of 10percent palladium on carbon is added followed by a drop of concentrated hydrochloric acid. The mixture is stirred at room temperature for 2 hours then filtered through a pad of diatomaceous earth and the filter pad is washed with methanol. The mixture is concentrated under reduced pressure to provide a black oil. The residue is disolved in acetonitrile (50 mL) and treated with 1.03 g (5.89 mmol) of 3-chlorobenzoyl chloride. The mixture is stirred at room temperature for 3 hours then concentrated under reduced pressure. To the residue is slowly added a 2M solution of sodium bicarbonate. The mixture is extracted with ethyl acetate and the combined organic phase is washed with brine and dried over anhydrous sodium sulfate. The mixture is concentrated and the residue is purified by flash silica gel chromatography to give 0.800 g (39.0percent overall) of 3-chloro-N-{5-chloro-2-[4-(2- hydroxy-ethyl)-piperidin-l-yl] -phenyl }-benzamide as a brown foam.
  • 10
  • [ 253-66-7 ]
  • [ 618-46-2 ]
  • [ 1562367-13-8 ]
  • 11
  • [ 52562-19-3 ]
  • [ 618-46-2 ]
  • 3-chloro-N-(2-(prop-1-en-2-yl)phenyl)benzamide [ No CAS ]
  • 12
  • [ 7210-76-6 ]
  • [ 618-46-2 ]
  • ethyl 2-(3-chlorobenzamido)-4-methylthiazole-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
47% With pyridine; at 0 - 5℃; for 3h;Inert atmosphere; In a round bottom flask, a mixture of 2-amino-4-methyl-1,3-thiazole-5-carboxylate (0.01 mol) andpyridine (40 mL) was taken and 3-chloro benzoylchloride (0.01 mol) was added drop-wise at 0-5C.The mixture was stirred at a temperature notexceeding 5C for 3 h. The solution was poured intoice-cold water. The solid product was filtered andwashed with cold dilute hydrochloric acid solutionto remove excess 2-amino-4-methyl-1,3-thiazole-5-carboxylate. The resulting solid was purified byrecrystallization from ethanol (99%). Yield 47%;m.p. 125C; IR (KBr): 3283 (-NH, -CONH-), 3081(C-H, aromatic), 2974 (C-H, CH3), 1711 (C=O), 1301(C-H bending), 748 cm-1 (C-Cl); 1H NMR (300 MHz,DMSO-d6): δ 1.25 (t, 3H, CH3, ester group), 2.46(s, 3H, -N-C(CH3)-C-), 4.28 (m, 2H, CH2, ester group),7.55-8.00 (m, 4H, Ar-H), 9.13 (s, 1H, -CONH-);13C NMR (100 MHz, DMSO-d6): δ 14.2, 16.4, 60.7,116.0, 125.4, 127.6, 130.1, 132.3, 134.5, 135.5, 156.4,162.5, 163.0, 165.6; LCMS: m/z 324.5 (M+). Anal.Calcd for C14H13ClN2O3S: C, 51.77; H, 4.03; N, 8.63.Found: C, 51.74; H, 4.06; N, 8.60%.
With pyridine; at 20℃; for 1h; General procedure: To a solution of ethyl 2-amino-4-methylthiazole-5-carboxylate(0.005 mole) and pyridine (4 mL), substituted benzoylchlorides(1 equivalent) were added and kept at roomtemperature for 1 h. Completion of the reaction was monitoredby TLC. After the completion of reaction, the reactionmixture was poured on crushed ice, solid mass soobtained was filtered and washed with cold water. Thecharacterization data for ethyl 2-(3,5-difluorobenzamido)-4-methylthiazole-5-carboxylate are as follows:Yield: 82%, mp: 98-100 C. 1H NMR (CDCl3,300 MHz, δ, TMS = 0): 7.50 (2H, d, J = 6.0 Hz), 7.05-7.11(1H, m), 4.34 (2H, q, J = 7.2 Hz), 2.59 (3H, s), 1.38 (3H, t,J = 7.2 Hz) (3-jan-2017). 13C NMR (CDCl3, 75 MHz, δ,TMS = 0): 16.81, 19.28, 63.26, 160.04, 165.01, 172.14 (28-10-2016). Anal. Calcd. MS: 326.0537; Found m/z:327.0567 (M+ + 1). Anal. Calcd. For C14H12F2N2O3S: C,51.53; H, 3.71; F, 11.64; N, 8.58; O, 14.71; S, 9.83; Found:C, 51.62; H, 3.66; F, 11.75; N, 8.44; S, 9.99.
  • 13
  • [ 618-46-2 ]
  • [ 436-77-1 ]
  • 7-O-(3-chlorobenzoyl)-fangchinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With dmap; In dichloromethane; at 0 - 20℃;Inert atmosphere; General procedure: Acyl chloride (0.18 mmol, 1.1 eq) was added at 0 C to a solution of <strong>[436-77-1]fangchinoline</strong> (100 mg, 0.16 mmol) and DMAP (0.032 mmol, 0.2eq) in 2 mL dry CH2Cl2 under argon and stirred for 2-4 h. The reaction mixture was quenched with a saturated aqueous solution of sodium bicarbonate and extracted three times with CH2Cl2. The combined organic phase was dried over anhydrous magnesium sulfate before vacuum suction filtration. The removal of the solventin vacuo afforded the crude product, which was chromatographied on silica gel (CH2Cl2/MeOH, 50/1 v/v, 0.1% TEA) to provide the pureproduct 1a-1e, 2a-2g, 3a-3e and 4a-4h.
55% General procedure: Fangchinoline (100 mg, 0.16 mmol) was dissolved in 8 mL of CH2Cl2. The mixture was cooled to 0 C under N2. Pyridine (25 mg, 0.32 mmol) was added to the mixture. The solution was stirred for 1 h and various types of acyl chlorides (0.24 mmol, in 2 mL of CH2Cl2) were added dropwise over 10 min. The mixture was stirred for 1 h at 0 C and was stirred another hour at room temperature. The mixture was washed with water, dried over anhydrous Na2SO4 and filtered. After being concentrated under vacuum, the residue was purified by flash chromatography on silica gel using CH2Cl2/CH3OH as eluant to afford the desired products 6a-6p.
  • 14
  • [ 1818-27-5 ]
  • [ 618-46-2 ]
  • C15H9ClO4 [ No CAS ]
  • 15
  • [ 348-37-8 ]
  • [ 618-46-2 ]
  • ethyl 3-(3-chlorobenzoyl)-6-fluoro-1H-indole-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
42% With aluminum (III) chloride; In 1,2-dichloro-ethane; for 12h;Reflux; In a 500 mL flask, the above Ethyl-6-fluoro-1H-indole-2-carboxylate (10 g, 48.26 mmol)And dichloroethane (150 mL) were added and dissolved.Then, 3-chlorobenzoyl chloride (10.1 g, 57.91 mmol),Aluminum chloride (7.72 g, 57.91 mmol) was added and refluxed for 12 hours. After completion of the reaction, the temperature was lowered to room temperature, and the organic layer was separated using dichloromethane and water, and then the water contained in the organic layer was removed with magnesium sulfate. After filtration, the mixture was purified by column chromatography (EA / n-Hex = 1: 6) to obtain ethyl 3- (3-chlorobenzoyl) -6-Fluoro-1H-indole-2-carboxylate (7g, 20.24 mmol, 42%).
  • 16
  • [ 6398-87-4 ]
  • [ 618-46-2 ]
  • 3-chloro-N-(3-formylphenyl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% General procedure: To a stirred solution of compound 4 (0.50 g, 3 mmol) in 15 mLdichloromethane, pyridine (0.24 mL, 3 mmol) and correspondingbenzoyl chloride (3 mmol) were added at 0 C. The reaction mixturewas stirred for 30 min, after which it was washed with10 mL 4 N aqueous HCl solution and 10 mL saturated sodium chloridesolution. The organic layer was dried with anhydrous MgSO4and concentrated. The residue was dissolved in 20 mL dioxaneand then 15 mL of a 4 N aqueous HCl solution was added at roomtemperature. The reaction mixture was stirred at 50 C for 30 minafter which it was extracted with ethyl acetate (50 mL 3). Theextract was washed with saturated sodium chloride solution anddried with anhydrous MgSO4. After concentration, column chromatographyof the residue on silica gel (eluent PE/EA 7:1) generatedcompounds 5a-o. The spectral data are summarized in theSupplementary Information.
  • 17
  • [ 618-46-2 ]
  • [ 33332-28-4 ]
  • 3-chloro-N-(6-chloropyrazin-2-yl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
32% General procedure: A mixture of dry dichloromethane (DCM, 2 mL) and dry pyridine (475 mg, 6 mmol, 3 molarequiv) was put into 25 mL round-bottom flask, closed with a stopper and cooled in a freezer forapproximately 15 min. A selected benzoyl chloride (2.4 mmol, 1.2 equiv) was diluted with dry DCM(5 mL) and added dropwise to the cooled (ice bath) pyridine/DCM mixture under stirring, and the mixture was stirred for additional 5 min in the closed flask. 2-Aminopyrazine (190 mg, 2 mmol,1 equiv) or 6-chloropyrazin-2-amine (259 mg, 2 mmol, 1 equiv) was dissolved in DCM (2 mL) andadded dropwise to the cooled reaction mixture over 10 min upon stirring. After additional 15 min,the reaction was removed from the ice bath and stirred at laboratory temperature. The progress ofreaction was monitored by TLC (silica plates, 33percent EtOAc in hexane). After 2 h, no significant furtherincrease in the spot of the product was observed, so the reaction was ended and worked-up.The reaction mixture was adsorbed on silica (4 g) by evaporating the solvents underreduced pressure. The mixture on silica was used for solid loading the flash chromatographypre-column. The separation used the following conditions: manually filled silica column (30 g),continuous gradient elution 0?50percent EtOAc in hexane, flow rate 35 mL/min, detection wavelength280 nm, monitoring wavelength 260 nm. Fractions containing pure product were combined andsolvents were evaporated under reduced pressure to yield solid product. If needed, the productswere recrystallized from hot EtOH, the crystallization was induced by cooling and addition of water.The products were isolated as white solids. In several cases, the final products were still contaminatedwith non-specified impurity of brown color. This impurity was easily removed by dispersing theproduct in small amount of hexane and immersion of a vertical piece of filtration paper into thisdispersion. The impurity was soluble in hexane and rose by capillary action to the filtration paper.
  • 18
  • [ 116668-47-4 ]
  • [ 618-46-2 ]
  • C18H12ClNO3 [ No CAS ]
  • 19
  • [ 1593-60-8 ]
  • [ 618-46-2 ]
  • [ 57369-52-5 ]
  • 20
  • [ 30748-47-1 ]
  • [ 618-46-2 ]
  • N-(5-acetyl-4-methylthiazol-2-yl)-3-chlorobenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
66% With triethylamine; In dichloromethane;Reflux; General procedure: 3-chloropentane-2,4-dione (1.0 equiv., 0.013 mmol)was refluxed with thiourea for 6-7 h (MeOH/H) whichyielded 1-(2-amino-4-methylthiazol-5-yl)ethenone andthen the yielded product was further refluxed with(Benzoyl chloride(R)) for 23 h (Et 3N CH2Cl2) whichlead to the formation of a parent compound that was(N-(5-acetyl-4-methylthiazol-2-yl)-4-(substituted)benzamide)(Table 1).
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