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[ CAS No. 273-53-0 ] {[proInfo.proName]}

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Chemical Structure| 273-53-0
Chemical Structure| 273-53-0
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Product Citations

Product Citations      Expand+

Anushree Mondal ; Pronay Roy ; Jaclyn Carrannatto , et al. DOI: PubMed ID:

Abstract: The prenylated-flavin mononucleotide-dependent decarboxylases (also known as UbiD-like enzymes) are the most recently discovered family of decarboxylases. The modified flavin facilitates the decarboxylation of unsaturated carboxylic acids through a novel mechanism involving 1,3-dipolar cyclo-addition chemistry. UbiD-like enzymes have attracted considerable interest for biocatalysis applications due to their ability to catalyse (de)carboxylation reactions on a broad range of aromatic substrates at otherwise unreactive carbon centres. There are now ～35[thin space (1/6-em)]000 protein sequences annotated as hypothetical UbiD-like enzymes. Sequence similarity network analyses of the UbiD protein family suggests that there are likely dozens of distinct decarboxylase enzymes represented within this family. Furthermore, many of the enzymes so far characterized can decarboxylate a broad range of substrates. Here we describe a strategy to identify potential substrates of UbiD-like enzymes based on detecting enzyme-catalysed solvent deuterium exchange into potential substrates. Using ferulic acid decarboxylase (FDC) as a model system, we tested a diverse range of aromatic and heterocyclic molecules for their ability to undergo enzyme-catalysed H/D exchange in deuterated buffer. We found that FDC catalyses H/D exchange, albeit at generally very low levels, into a wide range of small, aromatic molecules that have little resemblance to its physiological substrate. In contrast, the sub-set of aromatic carboxylic acids that are substrates for FDC-catalysed decarboxylation is much smaller. We discuss the implications of these findings for screening uncharacterized UbiD-like enzymes for novel (de)carboxylase activity.

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Karaj, Endri ; Sindi, Shaimaa H ; Kuganesan, Nishanth , et al. DOI: PubMed ID:

Abstract: Once considered potential liabilities, the modern era witnesses a renaissance of interest in covalent inhibitors in drug discovery. The available toolbox of electrophilic warheads is limited by constraints on tuning reactivity and selectivity. Following our work on a class of ferroptotic agents termed CETZOLEs, we discovered new tunable heterocyclic electrophiles which are capable of inducing ferroptosis. The biological evaluation demonstrated that thiazoles with an alkyne electrophile at the 2-position selectively induce ferroptosis with high potency. Density functional theory calculations and NMR kinetic studies demonstrated the ability of our heterocycles to undergo thiol addition, an apparent prerequisite for cytotoxicity. Chemoproteomic analysis indicated several potential targets, the most prominent among them being GPX4 protein. These results were further validated by western blot analysis and the cellular thermal shift assay. Incorporation of these heterocycles into appropriate pharmacophores generated highly cytotoxic agents such as the analogue?BCP-T.A, with low nM IC50?values in ferroptosis-sensitive cell lines.

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Product Details of [ 273-53-0 ]

CAS No. :273-53-0 MDL No. :MFCD00005765
Formula : C7H5NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :BCMCBBGGLRIHSE-UHFFFAOYSA-N
M.W : 119.12 Pubchem ID :9228
Synonyms :

Calculated chemistry of [ 273-53-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.01
TPSA : 26.03 ?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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 1.59
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 0.98
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 1.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.57 mg/ml ; 0.00478 mol/l
Class : Soluble
Log S (Ali) : -1.75
Solubility : 2.13 mg/ml ; 0.0179 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.163 mg/ml ; 0.00137 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 273-53-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 273-53-0 ]

* 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 [ 273-53-0 ]

[ 273-53-0 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 273-53-0 ]
  • [ 3621-82-7 ]
  • [ 615-18-9 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 2 Using the method of Example 1, 11.9 g (0.1 mol) of 1,3-benzoxazole were reacted under the same conditions to give 2-chlorobenzoxazole.
  • 2
  • [ 273-53-0 ]
  • [ 7635-54-3 ]
  • [ 1158181-10-2 ]
  • 3
  • [ 273-53-0 ]
  • [ 769-26-6 ]
  • [ 1226889-57-1 ]
  • 4
  • [ 273-53-0 ]
  • [ 14752-66-0 ]
  • [ 1141-35-1 ]
YieldReaction ConditionsOperation in experiment
83% General procedure: Under nitrogen atmosphere, a sealable reaction tube equipped with a magnetic stirrer bar was charged with azole (0.50 mmol), sodium arylsulfinate (1.0 mmol), Pd(OAc)2 (0.025 mmol), Cu(OAc)2 (1.0 mmol), CF3COOH (0.50 mmol), and dimethylglycol (2.0 mL). The rubber septum was then replaced by a Teflon-coated screw cap, and the reaction vessel placed in an oil bath at 120 C for 24 h. After the reaction was completed, it was cooled to room temperature and the mixture was treated with K2CO3 solution (1.0 mol/L, 3.0 mL), then extracted with ethyl acetate. The resulting solution was dried by Na2SO4 then concentrated under reduced pressure. The residue was purified by flash chromatography on silica gel (eluant: petroleum ether/ethyl acetate=12:1, v/v) to give the desired product.
  • 5
  • [ 273-53-0 ]
  • [ 221044-05-9 ]
  • [ 1402228-00-5 ]
YieldReaction ConditionsOperation in experiment
94% With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; oxygen; silver carbonate; Trimethylacetic acid; In 1,2-dichloro-benzene; at 140℃; for 24h;Schlenk technique; Sealed tube; General procedure: 25 mL flame-dried Schlenk tube with a magnetic stir barwas charged with 1-(pyrimid-2-yl)-1H-indoles (1), benzoxazole(2a), catalyst, additive, and solvent. The tube was sealed under an O2 atmosphere. The reaction mixture was stirredvigorously and heated at 140 C for 24 h, and then cooled toambient temperature. The final reaction mixture was dilutedwith 10-20 mL of CH2Cl2, filtered through a Celite pad toremove insoluble salts, and then washed with 10-20 mL ofCH2Cl2. The combined CH2Cl2 extracts were concentratedin a vacuum evaporator and the crude product was purifiedby flash column chromatography on silica gel (petroleumether/ethyl acetate=3/1, v/v) to provide the cross-coupledproduct 3.
  • 6
  • [ 273-53-0 ]
  • [ 667463-64-1 ]
  • 3-(benzo[d]oxazol-2-yl)-6-bromo-3-hydroxy-1-methylindolin-2-one [ No CAS ]
  • 7
  • [ 273-53-0 ]
  • [ 38383-51-6 ]
  • [ 1582789-82-9 ]
  • 10
  • [ 273-53-0 ]
  • [ 941-91-3 ]
  • 3-(benzo[d]oxazol-2-yl)-1-methylquinolin-2(1H)-one [ No CAS ]
  • 11
  • [ 273-53-0 ]
  • [ 6563-13-9 ]
  • 6-methoxy-2-(2-benzoxazolyl)quinoline [ No CAS ]
  • 12
  • [ 273-53-0 ]
  • [ 3132-99-8 ]
  • [ 99586-31-9 ]
  • 13
  • [ 273-53-0 ]
  • [ 461-97-2 ]
  • [ 154715-81-8 ]
  • 14
  • [ 110-85-0 ]
  • [ 273-53-0 ]
  • [ 111628-39-8 ]
YieldReaction ConditionsOperation in experiment
With tetra-(n-butyl)ammonium iodide; acetic acid; In acetonitrile; at 20℃;Electrochemical reaction; Green chemistry; General procedure: A 30 mL screw capped vial with a septum was inserted carbon anode and aluminum cathode (CAUTION: Electrodes should not come in contact with each other). The electrodes were connected to a cell phone charger (5V) by use of alligator clips. To the reaction vial were added benzoxazole 1 (119 mg, 1 mmol), N-Boc piperazine 2a (372 mg, 2 mmol), acetic acid (300 mg, 5 mmol, 5 equiv.) and TBAI (37 mg, 10 mol%) and the mixture was dissolved in 20mL of acetonitrile and stirred gently at room temperature. Electric current was passed through the reaction vial at room temperature for 3 h. The progress of the reaction was monitored by TLC and LC-MS. After the completion of the reaction, the solvent was removed in vacuo and the crude material was re-dissolved in ethyl acetate (25 mL) and then washed with saturated aqueous sodium carbonate solution (3×10mL). The organic layer was separated, washed with water and then dried over sodium sulfate. The product was purified by column chromatography using hexane and ethyl acetate as eluent to afford 282 mg of compound 3a (93 % yield).
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