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Chemical Structure| 5271-67-0 Chemical Structure| 5271-67-0

Structure of 5271-67-0

Chemical Structure| 5271-67-0

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CAS No.: 5271-67-0

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Product Citations

Product Citations

Faisal Aziz ; Kanamata Reddy ; Virneliz Fernandez Vega ; Raja Dey ; Katherine A. Hicks ; Sumitha Rao , et al.

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 [ 5271-67-0 ]

CAS No. :5271-67-0
Formula : C5H3ClOS
M.W : 146.59
SMILES Code : O=C(Cl)C1=CC=CS1
MDL No. :MFCD00005428
InChI Key :QIQITDHWZYEEPA-UHFFFAOYSA-N
Pubchem ID :78928

Safety of [ 5271-67-0 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H227-H314
Precautionary Statements:P280-P305+P351+P338-P310
Class:8
UN#:3265
Packing Group:Ⅱ

Computational Chemistry of [ 5271-67-0 ] Show Less

Physicochemical Properties

Num. heavy atoms 8
Num. arom. heavy atoms 5
Fraction Csp3 0.0
Num. rotatable bonds 1
Num. H-bond acceptors 1.0
Num. H-bond donors 0.0
Molar Refractivity 34.5
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

45.31 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.66
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

2.55
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

2.13
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.01
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

3.06
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.08

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.75
Solubility 0.26 mg/ml ; 0.00177 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-3.15
Solubility 0.104 mg/ml ; 0.00071 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.21
Solubility 0.906 mg/ml ; 0.00618 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.38 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

1.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.95

Application In Synthesis of [ 5271-67-0 ]

* 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 [ 5271-67-0 ]

[ 5271-67-0 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 188290-36-0 ]
  • [ 5271-67-0 ]
  • [ 704-38-1 ]
YieldReaction ConditionsOperation in experiment
70% With copper(II) ferrite; In neat (no solvent); at 80℃; for 24h; General procedure: The FC acylation of various benzenes with acid chlorides was carried out in the presence of magnetic nano CuFe2O4 (particle size = 50 nm) by using one of the reaction condition (A-D) given below. Condition A: Anisole/arene (1 mmol), acid chloride (1.2 mmol), nano CuFe2O4 (20 mol %), 1,2-DCE (2 mL), 80 C and 24 h. Condition B: Anisole/arene (1 mmol), acid chloride (1.2 mmol), nano CuFe2O4 (20 mol %), 1,2-DCE (2 mL), rt (35-38 C) and 18 h. Condition C: Neat reaction, anisole/arene (3.3 mmol), acid chloride (1.2 mmol), nano CuFe2O4 (20 mol %), rt (35-38 C) and 18 h. Condition D: Neat reaction, arene/anisole (3.3 mmol), acid chloride (1.2 mmol), nano CuFe2O4 (20 mol %), 80 C and 18 h.
  • 2
  • [ 5835-79-0 ]
  • [ 5271-67-0 ]
  • thiophene-2-carboxylic acid-(4-morpholino-butyl ester); hydrochloride [ No CAS ]
  • 3
  • [ 5918-93-4 ]
  • [ 5271-67-0 ]
  • [ 77681-44-8 ]
YieldReaction ConditionsOperation in experiment
aluminium trichloride; In nitrobenzene; EXAMPLE 13 1,3-Dihydro-4-(2-thienoyl)-2H-imidazol-2-one In 50 ml of nitrobenzene is combined 13.3 g of aluminum chloride, 4.2 g of 1,3-dihydro-2H-imidazol-2-one and 8.1 g of thienoyl chloride. The mixture is stirred at 60° C. for 3 hours and poured over ice water. The solids are filtered, washed with ether and recrystallized twice from ethanol-water to afford the title compound. M.P. 339°-42° C.
  • 4
  • [ 5271-67-0 ]
  • [ 35441-10-2 ]
  • Thiophene-2-carboxylic acid 5-cyano-6-oxo-1,6-dihydro-pyridin-2-yl ester [ No CAS ]
  • 5
  • [ 5271-67-0 ]
  • [ 31729-70-1 ]
  • [ 1138-14-3 ]
  • 6
  • [ 5271-67-0 ]
  • [ 7579-20-6 ]
  • 2-thiophen-2-yl-pyrido[3,4-<i>d</i>][1,3]oxazin-4-one [ No CAS ]
  • 7
  • [ 5271-67-0 ]
  • [ 75-11-6 ]
  • [ 1138-14-3 ]
  • 8
  • [ 5271-67-0 ]
  • [ 1591-38-4 ]
  • [ 1132696-83-3 ]
  • 9
  • [ 5271-67-0 ]
  • [ 718632-46-3 ]
  • [ 1041015-87-5 ]
  • 11
  • [ 5271-67-0 ]
  • [ 21109-25-1 ]
  • C14H12N2OS [ No CAS ]
  • 12
  • [ 5271-67-0 ]
  • [ 5234-86-6 ]
  • [ 1215603-73-8 ]
YieldReaction ConditionsOperation in experiment
44% In dichloromethane; at 0 - 20℃;Inert atmosphere; General procedure: To a stirred solution of compound 16 (500 mg, 2.7 mmol) in DCM (50 mL), cyclohexanecarbonyl chloride (532 L, 4.0 mmol) was added at 0 C. The mixture was stirred at room temperature overnight. The reaction was quenched with NaHCO3 (aq.), extracted with DCM (50 mL × 3). The organic phases were then processed in the usual way and chromatographed (1:1 petroleum ether/ EtOAc) to afforded compound 19 (350 mg, 43%) as white solid.
  • 13
  • [ 5271-67-0 ]
  • [ 17701-61-0 ]
  • [ 1379613-69-0 ]
YieldReaction ConditionsOperation in experiment
100% With triethylamine; In dichloromethane; for 2h;Cooling with ice; Reference Example 2 3-(Benzyloxy)-2,2-dimethyl-3-oxopropylthiophene-2-carboxylate [0395] [0396] The compound (2.0 g) produced in Reference Example 1 was dissolved in dichloromethane (30 mL). To this solution, triethylamine (2.7 mL) was added, and then, 2-thiophenecarboxylic acid chloride (1.5 mL) was added thereto under ice-cooling. The resulting solution was stirred for 2 hours under ice-cooling. To the reaction mixture, a saturated aqueous solution of sodium carbonate (30 mL) was added, and then, extraction was performed with ethyl acetate (100 mL×2). The organic layers were combined, and washed with a saturated aqueous solution of sodium chloride (30 mL), and then dried over magnesium sulfate. After magnesium sulfate was removed by filtration, the solvent was concentrated under reduced pressure. The resulting residue was purified by silica gel chromatography (a medium-pressure preparative liquid chromatograph, W-prep 2XY manufactured by Yamazen Corporation (column: main column 2L, inject column L, n-hexane:ethyl acetate=1:0-8:2 (gradient time: 15 minutes), fractionation mode GR), whereby the title compound (3.0 g, 100%) having the following physical properties was obtained. [0397] TLC (Rf value): 0.65 (n-hexane:ethyl acetate=3:1) [0398] NMR (CDCl3): delta 7.67-7.69 (m, 1H), 7.52-7.55 (m, 1H), 7.26-7.34 (m, 5H), 7.05-7.08 (m, 1H), 5.16 (s, 2H), 4.34 (s, 2H), 1.28 (s, 6H)
  • 14
  • [ 5271-67-0 ]
  • [ 22259-53-6 ]
  • [ 1327694-62-1 ]
  • 15
  • [ 5271-67-0 ]
  • [ 35613-44-6 ]
  • C14H13NO3S [ No CAS ]
  • 16
  • [ 5271-67-0 ]
  • [ 108565-42-0 ]
  • [ 704-38-1 ]
YieldReaction ConditionsOperation in experiment
95% With iron(III) chloride; In 1,2-dichloro-ethane; at 80℃; for 1h;Inert atmosphere; General procedure: A mixture of tris(2-thienyl)stibane (370 mg, 1.00 mmol), benzoyl chloride (422 mg, 3.00 mmol), and FeCl3 (16.2 mg, 0.10 mmol) in 1,2-dichloroethane (DCE) (3 mL)was stirred for 1 h at 80 C under an argon atmosphere. The solvent was removed in vacuo and the residue was purified by silica gel column chromatography using hexane/EtOAc (10:1) as eluent to afford 541 mg (96% yield) of 3aa as a yellow oil. Recrystallization from hexane/Et2O gave yellow needle crystals:
  • 17
  • [ 5271-67-0 ]
  • [ 446065-11-8 ]
  • [ 79852-25-8 ]
  • 18
  • [ 5271-67-0 ]
  • [ 7210-76-6 ]
  • ethyl 4?methyl?2?(thiophene?2?carboxamido)thiazole?5?carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With pyridine; at 0 - 5℃; for 0.166667h; General procedure: Substitutedcarbonyl chlorides (3a-d) were prepared by the reactionof substituted carboxylic acid (50 mmol) and thionyl chloride(5.5 mL, 75 mmol) at about 50 C. 3a-d was added tocooled mixture of 50.0 mmol of 1 or 2 in pyridine (10 mL)respectively with continuous stirring for about 10 min at0-5 C to give dark yellow precipitate of correspondingcarboxamides 4a-d and 5a-d respectively (Scheme 2). Theproduct obtained was filtered and washed with dilute solutionof sodium bicarbonate to remove unreacted carboxylicacid if any. It was then washed with water and dried. Thecompounds obtained were recrystallized using hot ethylacetate [28].
  • 19
  • [ 5271-67-0 ]
  • [ 30748-47-1 ]
  • N?(5?acetyl?4?methylthiazol?2?yl)thiophene?2?carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% With pyridine; at 0 - 5℃; for 0.166667h; General procedure: Substitutedcarbonyl chlorides (3a-d) were prepared by the reactionof substituted carboxylic acid (50 mmol) and thionyl chloride(5.5 mL, 75 mmol) at about 50 C. 3a-d was added tocooled mixture of 50.0 mmol of 1 or 2 in pyridine (10 mL)respectively with continuous stirring for about 10 min at0-5 C to give dark yellow precipitate of correspondingcarboxamides 4a-d and 5a-d respectively (Scheme 2). Theproduct obtained was filtered and washed with dilute solutionof sodium bicarbonate to remove unreacted carboxylicacid if any. It was then washed with water and dried. Thecompounds obtained were recrystallized using hot ethylacetate [28].
 

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