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[ CAS No. 1113-59-3 ] {[proInfo.proName]}

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Chemical Structure| 1113-59-3
Chemical Structure| 1113-59-3
Structure of 1113-59-3 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Agarwal, Devesh S. ; Beteck, Richard M. ; Ilbeigi, Kayhan , et al. DOI: PubMed ID:

Abstract: A library of imidazo[1,2-a]pyridine-appended chalcones were synthesized and characterized using 1H NMR,13C NMR and HRMS. The synthesized analogs were screened for their antikinetoplastid activity against Trypanosoma cruzi, Trypanosoma brucei brucei, Trypanosoma brucei rhodesiense and Leishmania infantum. The analogs were also tested for their cytotoxicity activity against human lung fibroblasts and primary mouse macrophages. Among all screened derivatives, (E)-N-(4-(3-(2-chlorophenyl)acryloyl)phenyl)imidazo[1,2-a]pyridine-2-carboxamide was found to be the most active against T. cruzi and T. b. brucei exhibiting IC50 values of 8.5 and 1.35 μM, resp. Against T. b. rhodesiense, (E)-N-(4-(3-(4-bromophenyl)acryloyl)phenyl)imidazo[1,2-a]pyridine-2-carboxamide was found to be the most active with an IC50 value of 1.13 μM. All synthesized active analogs were found to be non-cytotoxic against MRC-5 and PMM with selectivity indexes of up to more than 50.

Keywords: antikinetoplastid ; ; drug likeliness properties ; ; neglected tropical diseases (NTDs) ; Trypanosoma brucei brucei ; Trypanosoma brucei rhodesiense

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Product Details of [ 1113-59-3 ]

CAS No. :1113-59-3 MDL No. :MFCD00002587
Formula : C3H3BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :PRRZDZJYSJLDBS-UHFFFAOYSA-N
M.W : 166.96 Pubchem ID :70684
Synonyms :
Bromopyruvic acid;Hexokinase II Inhibitor II, 3-BP;NSC 62343;NSC 11731;β-Bromopyruvic acid;3-BP;Hexokinase II Inhibitor II;3-Bromopyruvate
Chemical Name :3-Bromopyruvic Acid

Calculated chemistry of [ 1113-59-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.38
TPSA : 54.37 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.26
Log Po/w (XLOGP3) : 0.46
Log Po/w (WLOGP) : 0.04
Log Po/w (MLOGP) : -0.29
Log Po/w (SILICOS-IT) : 0.27
Consensus Log Po/w : 0.15

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.03
Solubility : 15.5 mg/ml ; 0.0927 mol/l
Class : Very soluble
Log S (Ali) : -1.17
Solubility : 11.3 mg/ml ; 0.0676 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.45
Solubility : 59.0 mg/ml ; 0.353 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 1113-59-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1113-59-3 ]

* 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 [ 1113-59-3 ]
  • Downstream synthetic route of [ 1113-59-3 ]

[ 1113-59-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 5049-61-6 ]
  • [ 64-17-5 ]
  • [ 1113-59-3 ]
  • [ 1286754-14-0 ]
YieldReaction ConditionsOperation in experiment
28.9%
Stage #1: at 20 - 30℃; for 4 h;
Stage #2: for 4 h; Reflux		 Step 1
ethyl imidazo[1,2-c]pyrazine-3-carboxylate
Pyrazin-2-amine 4a (1 g, 10 mmol) was dissolved in 50 mL of ethylene glycol dimethyl ether, followed by addition of 50 mL of methanol and 3-bromo-2-oxo-propionate (2.30 g, 12 mmol).
After stirring for 4 hours at room temperature, the reaction mixture was cooled to 0° C. and stirred for 30 minutes until a solid precipitated.
The reaction mixture was filtered, and the filter cake was washed with ether (10 mL*3).
The solid was dissolved in 50 mL of anhydrous ethanol and the solution was refluxed for 4 hours.
The reaction mixture was concentrated under reduced pressure, added with 100 mL of dichloromethane, washed successively with saturated sodium carbonate solution (40 mL) and saturated sodium chloride solution (40 mL), dried over anhydrous sodium sulfate and filtered.
The filtrate was concentrated under reduced pressure to obtain ethyl imidazo[1,2-a]pyrazine-3-carboxylate 14a (0.55 g, yield 28.9percent) as a brown solid.
MS m/z (ESI): 192.1 [M+1]
Reference： [1] Patent: US2013/131068, 2013, A1, . Location in patent: Paragraph 0176; 0177
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