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[ CAS No. 32247-96-4 ] {[proInfo.proName]}

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Chemical Structure| 32247-96-4
Chemical Structure| 32247-96-4
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Product Citations

Product Citations

La Rosa, Chris ; Sharma, Pankaj ; Dar, M Junaid , et al. DOI:

Abstract: CYP5122A1, an enzyme involved in sterol biosynthesis in Leishmania, was recently characterized as a sterol C4-methyl oxidase. Screening of a library of compounds against CYP5122A1 and from Leishmania resulted in the identification of two structurally related classes of inhibitors of these enzymes. Analogs of screening hit N-(3,5-dimethylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide (4a) were generally strong inhibitors of but were less potent against CYP5122A1 and typically displayed weak inhibition of L. donovani promastigote growth. Analogs of screening hit N-(4-(benzyloxy)phenyl)-4-(2-(pyridin-4-yl)ethyl)piperazine-1-carboxamide (18a) were stronger inhibitors of both CYP5122A1 and L. donovani promastigote proliferation but also remained selective for inhibition of . Two compounds in this series, N-(4-((3,5-bis(trifluoromethyl)benzyl)oxy)phenyl)-4-(2-(pyridin-4-yl)ethyl)piperazine-1-carboxamide (18e) and N-(4-((3,5-di-tert-butylbenzyl)oxy)phenyl)-4-(2-(pyridin-4-yl)ethyl)piperazine-1-carboxamide (18i) showed modest selectivity for inhibiting L. donovani promastigote proliferation compared to J774 macrophages and were effective against intracellular L. donovani with EC50 values in the low micromolar range. Replacement of the 4-pyridyl ring present in 18e with imidazole resulted in a compound (4-(2-(1H-imidazol-1-yl)ethyl)-N-(4-((3,5-bis(trifluoromethyl)benzyl)oxy)phenyl)piperazine-1-carboxamide, 18p) with approximately fourfold selectivity for CYP5122A1 over that inhibited both enzymes with IC50 values ≤ 1 μM, although selective potency against L. donovani promastigotes was lost. Compound 18p also inhibited the proliferation of L. major promastigotes and caused the accumulation of 4-methylated sterols in L. major membranes, indicating that this compound blocks sterol demethylation at the 4-position in Leishmania parasites. The molecules described here may therefore be useful for the future identification of dual inhibitors of and CYP5122A1 as potential antileishmanial drug candidates and as probes to shed further light on sterol biosynthesis in Leishmania and related parasites.

Keywords: Leishmaniasis ; drug discovery ; ; CYP5122A1

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Product Details of [ 32247-96-4 ]

CAS No. :32247-96-4 MDL No. :MFCD00009905
Formula : C9H5BrF6 Boiling Point : -
Linear Structure Formula :(CF3)2C6H3CH2Br InChI Key :ATLQGZVLWOURFU-UHFFFAOYSA-N
M.W : 307.03 Pubchem ID :122573
Synonyms :
Chemical Name :1-(Bromomethyl)-3,5-bis(trifluoromethyl)benzene

Calculated chemistry of [ 32247-96-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.28
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 4.25
Log Po/w (WLOGP) : 6.77
Log Po/w (MLOGP) : 5.08
Log Po/w (SILICOS-IT) : 4.94
Consensus Log Po/w : 4.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.5
Solubility : 0.0097 mg/ml ; 0.0000316 mol/l
Class : Moderately soluble
Log S (Ali) : -3.96
Solubility : 0.0336 mg/ml ; 0.000109 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.41
Solubility : 0.00119 mg/ml ; 0.00000386 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 32247-96-4 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2920
Hazard Statements:H225-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 32247-96-4 ]

* 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 [ 32247-96-4 ]

[ 32247-96-4 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 2478-38-8 ]
  • [ 32247-96-4 ]
  • 1-[4-(3,5-Bis-trifluoromethyl-benzyloxy)-3,5-dimethoxy-phenyl]-ethanone [ No CAS ]
  • 2
  • [ 32707-89-4 ]
  • [ 32247-96-4 ]
YieldReaction ConditionsOperation in experiment
99.1% With sulfuric acid; hydrogen bromide; In water; at 50 - 105℃; for 10h;Heating / reflux; EXAMPLE 2 Preparation of 3, 5-bis (trifluoromethyl)-benzyl bromide; In a 4-neck flask with capacity 1000 ml equipped with mechanical agitator, thermometer, bubble condenser and 100 ml loading funnel, 262.2 g of the product of Example 1 (ii) at 92. 8% (0. 988 moles), 550,2 g HBr 48% (3.2645 moles) are loaded; this is heated at 50C so as to melt the alcohol, then one starts to dose 113 g of concentrated His04 (1.153 moles). Pouring is accomplished in 30 minutes, noting an increase of the internal temperature. This is heated to 100-105C and left to react for 8 hours. The reaction is completed by reflux heating for per 1.5 hours. the mixture is left to settle and the phases are separated; the solvents are removed from the organic phase and the product in the title is obtained with a yield of 99.1 %.
  • 3
  • [ 32247-96-4 ]
  • [ 186663-74-1 ]
  • tert-butyl (2-((3,5-bis(trifluoromethyl)benzyl)oxy)phenyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% With potassium carbonate; In N,N-dimethyl-formamide; at 60℃;Inert atmosphere; General procedure: To a solution of the corresponding N-Boc-aminophenol (1 mmol) in DMF (2 mL), K2CO3 (207 mg,1.5 mmol) and the required benzyl bromide (1 mmol) were added. The mixture was stirred at 60 Cuntil no starting material was observed by TLC. A saturated aqueous solution of ammonium chloridewas added (5 mL) and the resulting mixture extracted with EtOAc (10 mL ×3), the organic extractswashed with brine (20 mL) and dried over MgSO4. The crude product was purified by FC eluting withhexane/EtOAc (95:5 ? 9:1).
  • 4
  • [ 32247-96-4 ]
  • [ 436-77-1 ]
  • C64H54F18N2O6(2+)*2Br(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
11.22g With diethylamine; In dichloromethane; at 60℃; for 12h; Weigh 6.10g of <strong>[436-77-1]fangchinoline</strong>base dissolved in 150mL of dichloromethane in a 500mL three-necked flask, then add diethylamine10.50g of 10mL, 3,5-bis(trifluoromethyl)benzyl bromide, stirred, and kept at 60 C for 12 h, TLC detection of <strong>[436-77-1]fangchinoline</strong> all the reactions, distill off the dichloromethane, cool to room temperature, add 200 mL of water to dissolve, use 500g of H-type 732 type cationic resinWashed, washed with dilute ammonia water, distilled under reduced pressure to a liquid volume of about 50 mL, crystallized at room temperature overnight, filtered, TLC tracking reactionSeparation and purification from the product, the solid was dried at 60 C for 4 h to give 11.22 g of product as a yellow powder. Target productMelting point: 216.1-218.3 C, TOF-HRMS: M / e (1448.9020), molecular formula: C64H54O6N2F18Br2, that is, the chemical in Table 2Compound III74.
  • 5
  • [ 32247-96-4 ]
  • [ 436-77-1 ]
  • C46H44F6N2O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
69.6% General procedure: The mixture of stirred DTET (100 mg, 0.16 mmol) and NaH (20 mg,0.83 mmol) was dissolved in 2 mL DMF at 0 C. Then, R1Br (0.18 mmol)dissolved in 0.5 mL DMF was added to the DTET solution, and themixture was stirred until the TLC analysis showed that the reaction wascompleted. The temperature of the mixture was cooled to room temperatureand vacuum evaporated. The residue was purified using aluminumcolumn chromatography, and 3a-3m were obtained usingCH2Cl2/CH3OH as the eluent
4.65 g With diethylamine; In dichloromethane; at 0℃; for 48h; Weigh 6.10g of <strong>[436-77-1]fangchinoline</strong> dissolved in 100mL of dichloromethane in a 500mL three-necked flask.Then add 10 mL of diethylamine,3.10g of 3,5-bis(trifluoromethyl)benzyl bromide, stirred, and kept at 0 C for 48 h.HPLC to detect the total reaction of the <strong>[436-77-1]fangchinoline</strong>, distill off the dichloromethane to reduce the volume of the liquid to 1/4, cool to 5 C for crystallization overnight, filter,HPLC separates the separation and purification process of the reaction and the product,The solid was dried at 60 C for 4 h to give 4.65 g of product as a yellow powder.
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