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[ CAS No. 4152-90-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 4152-90-3
Chemical Structure| 4152-90-3
Structure of 4152-90-3 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Dube, Phelelisiwe S. ; Legoabe, Lesetja J. ; Jordaan, Audrey , et al. DOI: PubMed ID:

Abstract: Mycobacterium tuberculosis (Mtb) has an impermeable cell wall which gives it an inherent ability to resist many antibiotics. DprE1, an essential enzyme in Mtb cell wall synthesis, has been validated as a target for several TB drug candidates. The most potent and developmentally advanced DprE1 inhibitor, PBTZ169, is still undergoing clin. development. With high attrition rate, there is need to populate the development pipeline. Using a scaffold hopping strategy, we imprinted the benzenoid ring of PBTZ169 onto a quinolone nucleus. Twenty-two compounds were synthesized and screened for activity against Mtb, with six compounds exhibiting sub micromolar activity of MIC90 <0.244 μM. Compound 25 further demonstrated sub-micromolar activity when evaluated against wild-type and fluoroquinolone-resistant Mtb strains. This compound maintained its sub-micromolar activity against a DprE1 P116S mutant strain but showed a significant reduction in activity when tested against the DprE1 C387S mutant.

Keywords: DprE1 ; Quinolone ; Nitro compounds ; Mycobacterium tuberculosis ; Benzothiazinone

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Product Details of [ 4152-90-3 ]

CAS No. :4152-90-3 MDL No. :MFCD00040752
Formula : C7H8ClN Boiling Point : No data available
Linear Structure Formula :- InChI Key :BJFPYGGTDAYECS-UHFFFAOYSA-N
M.W : 141.60 Pubchem ID :77802
Synonyms :

Calculated chemistry of [ 4152-90-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.13
TPSA : 26.02 ?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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 1.68
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 0.886 mg/ml ; 0.00626 mol/l
Class : Soluble
Log S (Ali) : -1.84
Solubility : 2.04 mg/ml ; 0.0144 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.03
Solubility : 0.131 mg/ml ; 0.000927 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 4152-90-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:2735
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 4152-90-3 ]

* 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.

  • Downstream synthetic route of [ 4152-90-3 ]

[ 4152-90-3 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 4152-90-3 ]
  • [ 16097-62-4 ]
  • 2-(3-chloro-benzylamino)-6-trifluoromethyl-pyrimidin-4-ol [ No CAS ]
  • 2
  • [ 479691-42-4 ]
  • [ 4152-90-3 ]
  • [ 479691-64-0 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In ethanol; hexane; ethyl acetate; Example 4 Preparation of Intermediate 4-[4-(3-Chloro-benzylamino)-pyrimidin-2-yl]-piperazine-1-carboxylic Acid Tert-Butyl Ester (I-4a): A mixture of <strong>[479691-42-4]4-(4-chloro-pyrimidin-2-yl)-piperazine-1-carboxylic acid tert-butyl ester</strong> I-2a (100 mg, 0.33 mmol), 3-chlorobenzylamine (0.65 mL, 5.3 mmol) and potassium carbonate (71 mg, 0.67 mmol) in ethanol (5 mL) was heated at reflux for 24 h. The reaction mixture was cooled to room temperature, poured into H2O (15 mL) and extracted with EtOAc (2*18 mL). The combined organic extracts were washed with H2O (2*10 mL), brine, dried (Na2SO4) and concentrated in vacuo. The residue was purified by chromatography using 40% EtOAc in hexane as an eluding solvent to afford the title compound I-4a (93 mg) as a colorless oil. 1H NMR (400 MHz, CD3OD) delta 7.69 (d, 1H); 7.32 (s, 1H); 7.28-7.19 (m, 3H); 5.88 (d, 1H); 4.49 (s, 2H); 3.64-3.61 (m, 4H); 3.37-3.29 (m, 4H); 1.45 (s, 9H). MS (ES+) Calc: 403.2, Found: 404.0 (M+1).
  • 3
  • [ 4795-29-3 ]
  • [ 7154-73-6 ]
  • [ 2038-03-1 ]
  • [ 4572-03-6 ]
  • [ 27757-85-3 ]
  • [ 109-12-6 ]
  • [ 3731-53-1 ]
  • [ 107-10-8 ]
  • [ 7663-77-6 ]
  • [ 6628-04-2 ]
  • [ 2620-50-0 ]
  • polystyrene carboxaldehyde resin [ No CAS ]
  • [ 5071-96-5 ]
  • [ 617-89-0 ]
  • [ 28466-26-4 ]
  • [ 42185-03-5 ]
  • [ 453-71-4 ]
  • [ 19293-58-4 ]
  • [ 75-04-7 ]
  • [ 62-53-3 ]
  • [ 1003-03-8 ]
  • [ 51387-90-7 ]
  • [ 74-89-5 ]
  • [ 100-46-9 ]
  • [ 4152-90-3 ]
  • [ 68-41-7 ]
  • C9H8FN2O3Pol [ No CAS ]
  • C10H10FN2O3Pol [ No CAS ]
  • C11H12FN2O3Pol [ No CAS ]
  • C14H10FN2O3Pol [ No CAS ]
  • C11H8FN4O3Pol [ No CAS ]
  • C12H8FN4O3Pol [ No CAS ]
  • C13H10FN2O4Pol [ No CAS ]
  • C15H12FN2O3Pol [ No CAS ]
  • C14H11FN3O3Pol [ No CAS ]
  • C13H14FN2O3Pol [ No CAS ]
  • C13H10FN2O3PolS [ No CAS ]
  • C13H16FN2O4Pol [ No CAS ]
  • C13H14FN2O4Pol [ No CAS ]
  • C16H14FN2O4Pol [ No CAS ]
  • C11H9FN3O5Pol [ No CAS ]
  • C15H11ClFN2O3Pol [ No CAS ]
  • C17H17FN3O3Pol [ No CAS ]
  • C14H17FN3O3Pol [ No CAS ]
  • C14H17FN3O4Pol [ No CAS ]
  • C15H19FN3O3Pol [ No CAS ]
  • C16H12FN2O5Pol [ No CAS ]
  • C18H13FN3O3Pol [ No CAS ]
  • C15H17FN3O4Pol [ No CAS ]
  • C16H22FN4O3Pol [ No CAS ]
YieldReaction ConditionsOperation in experiment
A library of compounds in which R4 was various groups having the formula [CONHR ?] was prepared by the process described above using 4-fluoro-3-nitrobenzoic acid, as follows: [72] Aldehyde resin was mixed with a primary amine (R17-NH2) in [DICHLOROETHANE] (DCE), triethylorthoformate (TEOF), and DMF (containing [1%] acetic acid) in a 1: 1: 1 ratio. After shaken overnight, sodium triacetoxyborohydride (20 eq. ) dissolved in DMF was added (Abdel-Magid, A. F. , et al., Tetrahedron Lett, 3 1: 5595-5598 (1990) ). After the mixture was shaken at room temperature overnight, the resin was filtered and washed with DMF (3 x 5 mL), [MEOH] [(3 X 5] mL), DMF [(3 X 5] mL), [MEOH] [(3 X 5] mL), and [CH2CL2] [(3 X 5] mL). The resin was washed twice with 5 mL DMF containing [1%] Hunig's base. To the filtered resin was added a mixture of 4-fluoro-3-nitrobenzoic acid (FNBA, 10 eq. ) and diisopropylcarbodiimide (DIC, 5 eq. ) in 2: 1 DMF : DCM. After shaking at room temperature overnight, the resin was filtered and washed with DMF (3 x 5 mL) and [CH2C12] (3 x 5 mL). [73] The resin was shaken with a primary amine [(R2-NH2)] in DMF for 8 hrs, filtered, and washed with DMF (6 x 5 mL), [MEOH] [(3 X 5] mL), and CH2C12 (3 x 5 mL). The aryl nitro group was reduced by the addition of tin (II) chloride dihydrate (20 eq. , >2 M) and N-methyl morpholine (NMM, 20 eq. ) in N-methyl pyrrolidinone (NMP). After shaken at room temperature overnight, the resin was filtered and washed with NMP (3 x 5 mL), [MEOH] (3 x 5 mL), and [CH2CI2 (3 X 5] mL). The resulting resin was shaken at room temperature with cyanogen bromide (5 eq. ) overnight, filtered, and washed with CH2Cl2 (3 x 5 mL), [MEOH] (3 x 5 mL), and CH2CI2 (3 x 5 mL). To produce a free amine, the resin was shaken for 30 min. in CHCl2 with the addition of sodium methoxide in methanol, filtered, and washed with CH2Cl2 [(4 X 5] mL). [[74]] In the final diversification step, the resin was heated at 500 C in DMF with a mono- substituted epoxide [[RLCH (-CH2O-)].] After shaking for 2 to 4 days the resin was filtered and washed with DMF (5 x 5 mL), [MEOH] [(3 X 5] mL), and CH2Cl2 (3 x 5 mL). T he resin-bound benzimidazole was cleaved from the solid-support by treatment with TFA: [CH2C12] (2: 3) for 1 hour at room temperature.
  • 4
  • [ 4152-90-3 ]
  • [ 231958-04-6 ]
  • [ 1387641-84-0 ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; at 20℃; for 1h;Inert atmosphere; To a stirred solution of <strong>[231958-04-6]3-tert-butoxycarbonylamino-4-methyl-benzoic acid</strong> (0.160 g, 0.64 mmol) in dichloromethane (5 mL) were added 1-hydroxybenzotriazole (0.172 g, 1.27 mmol) (Aldrich), N-(3-dimethylaminopropyl)-N'-ethylcarbodiimide hydrochloride (0.244 g, 1.27 mmol) (Aldrich), triethyl amine (0.17 mL, 1.91 mmol) (Aldrich) and 3-chloro-benzylamine (0.07 mL, 1.00 mmol) (Aldrich) sequentially at room temperature under nitrogen and the resulting mixture was stirred for 1 hour (monitored by silica TLC; ethyl acetate-hexanes, 1:1). Solvent was distilled off under reduced pressure; obtained crude material was diluted with ice-water (10 mL) and was extracted with dichloromethane (3*25 mL). Collected organic parts were dried over anhydrous sodium sulfate, filtered, and concentrated under reduced pressure to give crude [5-(3-chloro-benzyl-carbamoyl)-2-methyl-phenyl]carbamic acid tert-butyl ester as off white solid, which was used for the next step reaction without further purification. (Yield 0.223 g, 93%).
  • 5
  • [ 1184-90-3 ]
  • [ 4152-90-3 ]
  • [ 1415910-60-9 ]
  • 6
  • [ 21279-62-9 ]
  • [ 4152-90-3 ]
  • 3-[(3-chlorobenzyl)amino]pyrazine-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
32% With triethylamine; In tetrahydrofuran; at 70℃; for 15.0h; General procedure: Compounds 1-6 were prepared according to conventional organic synthesis methods. 3-Chloropyrazine-2-carboxamide (1.27 mmol) was dissolved in THF (20 mL) in a round bottom flask and after that treated with two equivalents of the corresponding benzylamine and an equimolar amount of triethylamine. The reaction was conducted with continuous stirring and heating (70 C) under reflux in an oil bath for 15 h. Compounds 7-15 were synthesised using a microwave reactor with a focused field. 3-Chloropyrazine-2-carboxamide (1.27 mmol) was put into a thick-walled tube together with the corresponding benzylamine (2.54 mmol), pyridine (1.27 mmol), methanol (approx. 5 mL) and a magnetic stir bar and then sealed with a special cap. The reaction parameters were set according to the previously published paper as follows-140 C, 30 min, 200 W [29]. Reaction progress was checked by TLC (hexane:ethyl acetate-1:1). Regardless of the synthesis method used,all reaction mixtures were adsorbed on silica and subjected to preparative flash chromatography (hexane and ethyl acetate, gradient elution, detection wavelengths 260 nm and 280 nm). Products were recrystallized from ethanol or ethanol and water if necessary. All final substances were chemically characterized (1H-NMR, 13C-NMR, IR, melting point and elemental analysis).
  • 7
  • [ 30982-08-2 ]
  • [ 4152-90-3 ]
  • C17H18ClNO4 [ No CAS ]
  • 8
  • [ 479691-42-4 ]
  • [ 4152-90-3 ]
  • (3-chloro-benzyl)-(2-piperazin-1-yl-pyrimidin-4-yl)-amine, hydrochloride [ No CAS ]
  • 9
  • [ 4152-90-3 ]
  • [ 53554-29-3 ]
  • ethyl 2-((3-chlorobenzyl)amino)-4-hydroxypyrimidine-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
91.3% In ethanol; for 24h;Reflux; Sealed tube; General procedure: To a Radley reaction carousel tube, add 1 equivalent 1, 1.1 equivalents of the amine, a stir bar, and 5 mL 95% ethanol. Reflux while stirring for 24 hours. After cooling to room temperature the resulting precipitate was collected by vacuum filtration, washing with 10 mL deionized water and 5 mL chloroform.
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