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[ CAS No. 444-30-4 ] {[proInfo.proName]}

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Chemical Structure| 444-30-4
Chemical Structure| 444-30-4
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Product Citations

Product Citations

Canale, Vittorio ; Czekajewska, Joanna ; Klesiewicz, Karolina , et al. DOI: PubMed ID:

Abstract: The alarming increase in the resistance of bacteria to the currently available antibiotics necessitates the development of new effective antimicrobial agents that are active against bacterial pathogens causing major public health problems. For this purpose, our inhouse libraries were screened against a wide panel of clin. relevant Gram-pos. and Gram-neg. bacteria, based on which compound I was selected for further optimization. Synthetic efforts in a group of arylurea derivatives of aryloxy(1-phenylpropyl) alicyclic diamines, followed with an in vitro evaluation of the activity against multidrug-resistant strains identified compound 44 (1-(3-chlorophenyl)-3-(1-{3-phenyl-3-[3-(trifluoromethyl)phenoxy] propyl}piperidin-4-yl)urea). Compound 44 showed antibacterial activity against Gram-pos. bacteria including fatal drug-resistant strains i.e., Staphylococcus aureus (methicillin-resistant, MRSA; vancomycin-intermediate, VISA) and Enterococcus faecium (vancomycin-resistant, VREfm) at low concentrations (0.78-3.125 μg/mL) comparable to last resort antibiotics (i.e., vancomycin and linezolid). It is also potent against biofilm-forming S. aureus and Staphylococcus epidermidis (including linezolid-resistant, LRSE) strains, but with no activity against Gram-neg. bacteria (Escherichia coli, Klebsiella pneumoniae and Pseudomonas aeruginosa). Compound 44 showed strong bactericidal properties against susceptible and drug-resistant Gram-pos. bacteria. Depolarization of the bacterial cytoplasmic membrane induced by compound 44 suggests a dissipation of the bacterial membrane potential as its mechanism of antibacterial action. The high antimicrobial activity of compound 44, along with its selectivity over mammalian cells (lung MCR-5 and skin BJ fibroblast cell lines) and no hemolytic properties toward horse erythrocytes, proposes arylurea derivatives of aryloxy(1-phenylpropyl) alicyclic diamines for development of novel antibacterial agents.

Keywords: Arylurea derivatives ; Antibacterial properties ; Anti-MRSA activity ; Anti-VRE activity ; Anti-LRSE activity ; Depolarization of bacterial cell membrane

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Product Details of [ 444-30-4 ]

CAS No. :444-30-4 MDL No. :MFCD00002222
Formula : C7H5F3O Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZOQOPXVJANRGJZ-UHFFFAOYSA-N
M.W : 162.11 Pubchem ID :67958
Synonyms :
Chemical Name :2-(Trifluoromethyl)phenol

Calculated chemistry of [ 444-30-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.47
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 3.56
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 2.35
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.183 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.213 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.325 mg/ml ; 0.002 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 444-30-4 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P210-P240-P241-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338+P310-P332+P313-P370+P378-P403+P233-P405-P501 UN#:1325
Hazard Statements:H228-H302+H312+H332-H315-H318-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 444-30-4 ]

* 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 [ 444-30-4 ]

[ 444-30-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 444-30-4 ]
  • [ 1548-62-5 ]
YieldReaction ConditionsOperation in experiment
47% With sodium nitrate; sulfuric acid;sodium nitrite; In dichloromethane; a) Preparation of 2-nitro-6-trifluoromethylphenol 2-trifluoromethylphenol (3.00 g, 18.5 mmol) was dissolved in methylene chloride(40 mL) followed by the addition of sodium nitrate (1.73 g, 20.4 mmol). The addition of sulfuric acid (23 mL/3M) was then made, followed by addition of a catalytic amount of sodium nitrite. The mixture was allowed to stir. After 24 hours, the reaction mixture was diluted with methylene chloride and extracted with water. The organic layer was dried over MgSO4 and filtered. The solvent was evaporated and chromatography of the resulting solid on silica gel (4% MeOH/CH2 Cl2) gave the desired product(1.84 g, 47%). 1 H NMR (CD3 COCD3): delta 8.35 (d, 1H), 7.95 (d, 1H), 7.13 (t, 1H).
47% With sodium nitrate; sulfuric acid;sodium nitrite; In dichloromethane; a)Preparation of 2-nitro-6-trifluoromethylphenol 2-trifluoromethylphenol (3.00 g, 18.5 mmol) was dissolved in methylene chloride(40 mL) followed by the addition of sodium nitrate (1.73 g, 20.4 mmol). The addition of sulfuric acid (23 mL/3M) was then made, followed by addition of a catalytic amount of sodium nitrite. The mixture was allowed to stir. After 24 hours, the reaction mixture was diluted with methylene chloride and extracted with water. The organic layer was dried over MgSO4 and filtered. The solvent was evaporated and chromatography of the resulting solid on silica gel (4%MeOH/CH2 Cl2) gave the desired product(1.84 g, 47%). 1 H NMR (CD3COCD3): d 8.35 (d,1H), 7.95 (d, 1H), 7.13 (t, 1H).
47% With sodium nitrate; sulfuric acid;sodium nitrite; In dichloromethane; a) Preparation of 2-nitro-6-trifluoromethylphenol 2-trifluoromethylphenol (3.00 g, 18.5 mmol) was dissolved in methylene chloride (40 mL) followed by the addition of sodium nitrate (1.73 g, 20.4 mmol). The addition of sulfuric acid (23 mL/3M) was then made, followed by addition of a catalytic amount of sodium nitrite. The mixture was allowed to stir. After 24 hours, the reaction mixture was diluted with methylene chloride and extracted with water. The organic layer was dried over MgSO4 and filtered. The solvent was evaporated and chromatography of the resulting solid on silica gel (4%MeOH/CH2CH2) gave the desired product (1.84 g, 47%). 1H NMR(CD3COCD3): d 8.35 (d, 1H), 7.95 (d, 1H), 7.13 (t, 1H).
44% With Concentrated HNO3; In AcOH; 17A. 2-Nitro-6-(trifluoromethyl)phenol To a solution of commercially available 2-trifluoromethylphenol (2.5 g, 15.42 mmol) in AcOH (3 mL) cooled to 0 C. was added dropwise concentrated HNO3 (1.5 mL). After the addition, the mixture was stirred at at 0 C. for 5 min, at rt for 10 min, then poured into ice/water, and extracted with ether (3*). The combined ether extracts were washed with water, brine, dried (Na2SO4) and concentrated under reduced pressure. The residue was chromatographed (silica gel) eluding with 0% to 10% EtOAc/hexane to yield the title compound (1.4 g, 44% yield).
44% With Concentrated HNO3; In acetic acid; 17A. 2-Nitro-6-(trifluoromethyl)phenol To a solution of commercially available 2-trifluoromethylphenol (2.5 g, 15.42 mmol) in AcOH (3 mL) cooled to 0 C. was added dropwise concentrated HNO3 (1.5 mL). After the addition, the mixture was stirred at at 0 C. for 5 min, at rt for 10 min, then poured into ice/water, and extracted with ether (3*). The combined ether extracts were washed with water, brine, dried (Na2SO4) and concentrated under reduced pressure. The residue was chromatographed (silica gel) eluding with 0% to 10% EtOAc/hexane to yield the title compound (1.4 g, 44% yield).

  • 2
  • [ 444-30-4 ]
  • [ 98-32-8 ]
  • 2-(2-hydroxyphenyl)benzo[d]oxazole-6-sulfonamide [ No CAS ]
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