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[ CAS No. 100-82-3 ] {[proInfo.proName]}

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Chemical Structure| 100-82-3
Chemical Structure| 100-82-3
Structure of 100-82-3 * 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 [ 100-82-3 ]

CAS No. :100-82-3 MDL No. :MFCD00008113
Formula : C7H8FN Boiling Point : -
Linear Structure Formula :- InChI Key :QVSVMNXRLWSNGS-UHFFFAOYSA-N
M.W : 125.14 Pubchem ID :66853
Synonyms :

Calculated chemistry of [ 100-82-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.07
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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.82
Solubility : 1.87 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 5.16 mg/ml ; 0.0413 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.262 mg/ml ; 0.00209 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 100-82-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 100-82-3 ]

* 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 [ 100-82-3 ]

[ 100-82-3 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 137640-84-7 ]
  • [ 100-82-3 ]
  • C20H14F4N2O2 [ No CAS ]
  • 2
  • [ 351003-49-1 ]
  • [ 100-82-3 ]
  • [ 1225040-05-0 ]
  • 3
  • [ 100-82-3 ]
  • [ 1224944-51-7 ]
  • [ 1224939-90-5 ]
YieldReaction ConditionsOperation in experiment
80% With N-ethyl-N,N-diisopropylamine; In ethanol; for 4h;Reflux; Inert atmosphere; A solution of methyl 5-chloropyrazolo[l,5-alpha]pyrimidine-3-carboxylate (240 mg, 1.1 mM, 1.0 equiv), 3-fluorobenzylamine (200 uL, 2.0 mM, 2.0 equiv), 30 mL of ethanol and 400 uL of N,N-diisopropylethylamine (2.0 mM, 2 equiv) were combined and heated under reflux for 4 hours. The mixture was concentrated and the product collected by filtration and washed with cold ethanol to give 271 mg (80%) of methyl 5-(3- fluorobenzylamino)pyrazolo[l,5-alpha]pyrimidine-3-carboxylate LCMS (ESI) m+H = 301.2, 1H NMR (400 MHz, OMSO-d6) delta: 8.56 (d, 1 H), 8.41 (m 1 H), 8.17 (s, 1 H), 7.35 (m, 3 H), 7.08 (td, 1 H), 6.44 (d, 1 H), 4.61 (d, 2 H), 3.74 (s, 3 H).
80% With N-ethyl-N,N-diisopropylamine; In ethanol; for 4h;Reflux; Inert atmosphere; A solution of <strong>[1224944-51-7]methyl 5-chloropyrazolo[1,5-c]pyrimidine-3-carboxylate</strong> (240 mg, 1.1 mM, 1.0 equiv), 3-fluorobenzylamine (200 uL, 2.0 mM, 2.0 equiv), 30 mL of ethanol and 400 uL of N,N-diisopropylethylamine (2.0 mM, 2 equiv) were combined and heated under reflux for 4 hours. The mixture was concentrated and the product collected by filtration and washed with cold ethanol to give 271 mg (80%) of methyl 5-(3-fluorobenzylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate LCMS (ESI) m+H=301.2, 1H NMR (400 MHz, DMSO-d6) delta: 8.56 (d, 1H), 8.41 (m 1H), 8.17 (s, 1H), 7.35 (m, 3H), 7.08 (td, 1H), 6.44 (d, 1H), 4.61 (d, 2H), 3.74 (s, 3H).
  • 4
  • [ 100-82-3 ]
  • [ 23020-15-7 ]
  • [ 1531592-25-2 ]
  • 5
  • [ 100-82-3 ]
  • [ 369-26-6 ]
  • [ 598-21-0 ]
  • methyl 4-fluoro-3-(2-((3-fluorobenzyl)am ino)acetamido)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
2.02 g Bromoacetyl bromide (1.1 mL, 12.5 mmol) was added dropwiseto a mixture of the<strong>[369-26-6]methyl 3-amino-4-fluorobenzoate</strong> (i.85g, 10.9 mmol) and diisopropylethylamine (2.8 mL, 16.4mmol) in dichloromethane at 0 °C. After stirring for 30 minutes at 0 °C, the reaction mixture was diluted with dichloromethane and water. The layers were separated and the aqueous phase was washed with dichloromethane (2x). the combined organic layers were dried over MgSO4 and concentrated (aspirator) to give a dark brown liquid. LCMS showed that the amide was themajor component and the aniline was a minor component. The mixture was dissolved in DMF (30 mL) and potassium carbonate (1.7 g, 12.3 mmol) was added. To the mixture was added 3- fluorobenzylamine (1.4 g, 10.9 mmol) and the reaction stirred at room temperature for 16 hours. The reaction was diluted with water (300 mL) and the aqueous solution was extracted with ethyl acetate (3x). The combined organic layers were washed with water, brine, and were dried overMgSO4. The mixture was filtered and concentrated and the crude residue was purified by flash chromatography (silica gel, 0-60percent ethyl acetate/hexanes) to give 2.02 g of 1-53. 1H NMR7.38-7.29 (m, 3H), 7.25 (appdt, J=8.3, 6.0 Hz, 1H), 4.35 (s, 2H), 4.09 (s, 2H), 3.91 (s, 3H). ESIMS m/z335.1 (M+H)+
  • 6
  • [ 100-82-3 ]
  • [ 2815-95-4 ]
  • 3-(benzo[d][1,3]dioxol-5-yl)-N-(3-fluoro-benzyl)propionamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% General procedure: A solution of 1,3-benzodioxole-5-propanoic acid (20mmol) in anhydrous DMF (30ml) was treated with PyBOP (22mmol) followed by DIEPA (60mmol). After stirring at room temperature for 20 min, the corresponding amine (20mmol) was added, and the solution was stirred at room temperature overnight. The reaction was diluted with dichloromethane (100 ml) and water (100 ml). The layers were separated and the organic layer was washed with water (3 x 25 ml). The combined aqueous washes were then back-extracted with dichloromethane (50 ml), The combined organic layers were washed with brine (50 ml) and dried over magnesium sulfate, filtered and finally evaporated in vacuo. The crude material was purified by column chromatography over silica gel(dichloromethane/methanol: 100/0 to 92/8) to give the title compound (2a-2f).
  • 7
  • [ 100-82-3 ]
  • [ 455-37-8 ]
YieldReaction ConditionsOperation in experiment
75% With tert.-butylhydroperoxide; caesium carbonate; In water; acetonitrile; for 4h;Reflux; General procedure: To a solution of 4-methoxybenzyl amine (1.0 mmol) and cesium carbonate (1.0 mmol) in 3 mL of CH3CN was added a solution of 70% aqueous TBHP (3.0 mmol) and the mixture was refluxed for 4 h. The mixture was then dried to vacuum and extracted three times with ethyl acetate followed by washing with brine,and dried over anhydrous Na2SO4. Evaporation of the solvent under vacuum afforded the crude product, which was furthur purified by column chromatography using hexane/ethyl acetate mixture and then analyzed by spectroscopy.
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