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[ CAS No. 104-86-9 ] {[proInfo.proName]}

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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 [ 104-86-9 ]

CAS No. :104-86-9 MDL No. :MFCD00008121
Formula : C7H8ClN Boiling Point : -
Linear Structure Formula :- InChI Key :YMVFJGSXZNNUDW-UHFFFAOYSA-N
M.W : 141.60 Pubchem ID :66036
Synonyms :

Calculated chemistry of [ 104-86-9 ]      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 Ų

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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 1.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 0.925 mg/ml ; 0.00654 mol/l
Class : Soluble
Log S (Ali) : -1.81
Solubility : 2.19 mg/ml ; 0.0155 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 [ 104-86-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P210-P273-P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H227-H302+H312-H314-H402 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 104-86-9 ]

* 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.

  • Upstream synthesis route of [ 104-86-9 ]
  • Downstream synthetic route of [ 104-86-9 ]

[ 104-86-9 ] Synthesis Path-Upstream   1~56

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Reference: [1] Patent: US2689853, 1951, ,
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YieldReaction ConditionsOperation in experiment
90% With C25H19N3ORuS; potassium <i>tert</i>-butylate In iso-butanol at 120℃; for 0.5 h; Inert atmosphere General procedure: A flask (25 mL) containing ruthenium(II) complex (1 Mpercent) and 2-butanol (5 mL) was stirredfor 5 min under an argon atmosphere at room temperature. Afterwards, KOtBu(0.05 mM) was added and the mixture was stirred for another 5 min. Then, the nitrile(0.5 mM) was added and placed on a hot plate at 120 °C for 30 min. After completion ofthe reaction, the catalyst was removed from the reaction mixture by addition of petroleumether followed by filtration and subsequent neutralization with 1 M HCl. The ether layerwas filtered through a short path of silica gel by column chromatography. To the filtrate,hexadecane was added as a standard and the yield was determined by GC.
86% With sodium tetrahydroborate; iron(III) oxide In methanol at 40℃; for 0.666667 h; Sonication General procedure: To the solution of substrate (10 mmol) in dry methanol (25 mL), Fe3O4 nanoparticles (50 mg) were added and the solution was sonicated for 10 min and then vigorously stirred at 40 °C. Sodium borohydride (30 mmol) was added in small lots cautiously while stirring the solution for 30 min and the progress of the reaction was monitored by thin layer chromatography (TLC). After the completion of reaction, the catalyst was separated by using external magnet and the reaction mixture was diluted with water and extracted with ethyl acetate. The organic layer was washed with brine solution and then separated and dried over anhydrous sodium sulfate. The solvent was evaporated under reduced pressure and the crude product was purified by column chromatography over silica gel (100–200 mesh) using ethyl acetate-hexane mixture (varying concentration) as the eluent. All products were analyzed by IR and NMR spectra which were in good agreement with the reported values [5, 10].
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YieldReaction ConditionsOperation in experiment
92% With iron oxide; zirconium(IV) chloride; sodium cyanoborohydride In neat (no solvent) at 75 - 80℃; for 2 h; A mixture of benzaldehyde oxime (0.121 g, 1 mmol) and nano Fe3O4 (0.046 g, 0.2 mmol) (nano particle size≈70 nm) was ground in a porcelain mortar. ZrCl4 (0.233 g,1 mmol) was then added and grinding the mixture was continued for a moment at room temperature. The mortar was heated in an oil bath until the temperature of reaction mixture reaches 75–80 °C. NaBH3CN (0.314 g, 5 mmol) wasthen added portion wisely and the mixture was ground for15 min at 75–80 °C. After completion of the reaction, H2O(5 mL) was added and the mixture was stirred for 5 min. The mixture was extracted with EtOAc (2 × 5 mL) and then dried over anhydrous Na2SO4. Evaporation of the solvent affords the pure liquid benzylamine in 93 percent yield (0.1 g, Table 2, entry 1). 1H NMR (CDCl3, 300 MHz): δ7.25–7.33 (m, 5H), 3.83 (s, 2H), 2.04 (s, 2H). 13C NMR(CDCl3, 75.5 MHz): δ 140.06, 128.56, 128.41, 128.20,127.65, 127.00, 53.05. FT-IR (KBr, υ cm−1): 3,368, 3,292,3,061, 3,026, 2,920, 2,858, 1,605, 1,585, 1,511, 1,494,1,452, 1,246, 1,026, 866, 736, 698.
86% With sodium tetrahydroborate; iron(III) oxide In methanol at 40℃; for 0.5 h; Sonication General procedure: To the solution of substrate (10 mmol) in dry methanol (25 mL), Fe3O4 nanoparticles (50 mg) were added and the solution was sonicated for 10 min and then vigorously stirred at 40 °C. Sodium borohydride (30 mmol) was added in small lots cautiously while stirring the solution for 30 min and the progress of the reaction was monitored by thin layer chromatography (TLC). After the completion of reaction, the catalyst was separated by using external magnet and the reaction mixture was diluted with water and extracted with ethyl acetate. The organic layer was washed with brine solution and then separated and dried over anhydrous sodium sulfate. The solvent was evaporated under reduced pressure and the crude product was purified by column chromatography over silica gel (100–200 mesh) using ethyl acetate-hexane mixture (varying concentration) as the eluent. All products were analyzed by IR and NMR spectra which were in good agreement with the reported values [5, 10].
1.25 g at 20℃; for 6 h; Second step, p-chlorobenzaldehyde oxime (2.45 g) and zinc dust (6.15 g) in HOAc (25 ml) was stirred at room temperature for 6 h. The reaction solution was filtered to remove the excess zinc dust and ZnOAc residue, and the filtrate was concentrated to yield p-chlorolbenzylamine (1.25 g) as a yellowish oil.
1.25 g at 20℃; for 6 h; weigh precisely 2.45 g of p-dichlorobenzene oxime, dissolve in HOAc (25 mL), add 6.15 g of Zn powder, stir at room temperature for 6 hours, filter the reaction solution, remove excess Zn powder And ZnOAc precipitation are removed, and the HOAc is evaporated with the filtrate to give 1.25 g of yellow oily p-dichlorobenzene methylamine.

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3,5-Dichlorobenzylamine

Similarity: 0.94

Chemical Structure| 69957-96-6

[ 69957-96-6 ]

(2-Chloro-4-methylphenyl)methanamine

Similarity: 0.94

Chemical Structure| 39191-07-6

[ 39191-07-6 ]

1-(3-Chlorophenyl)-N-methylmethanamine

Similarity: 0.92

Chemical Structure| 104-11-0

[ 104-11-0 ]

1-(4-Chlorophenyl)-N-methylmethanamine

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Chlorides

Chemical Structure| 4152-90-3

[ 4152-90-3 ]

(3-Chlorophenyl)methanamine

Similarity: 0.97

Chemical Structure| 39989-43-0

[ 39989-43-0 ]

3,5-Dichlorobenzylamine

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Chemical Structure| 69957-96-6

[ 69957-96-6 ]

(2-Chloro-4-methylphenyl)methanamine

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Chemical Structure| 39191-07-6

[ 39191-07-6 ]

1-(3-Chlorophenyl)-N-methylmethanamine

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Chemical Structure| 104-11-0

[ 104-11-0 ]

1-(4-Chlorophenyl)-N-methylmethanamine

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Amines

Chemical Structure| 4152-90-3

[ 4152-90-3 ]

(3-Chlorophenyl)methanamine

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Chemical Structure| 39989-43-0

[ 39989-43-0 ]

3,5-Dichlorobenzylamine

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Chemical Structure| 69957-96-6

[ 69957-96-6 ]

(2-Chloro-4-methylphenyl)methanamine

Similarity: 0.94

Chemical Structure| 39191-07-6

[ 39191-07-6 ]

1-(3-Chlorophenyl)-N-methylmethanamine

Similarity: 0.92

Chemical Structure| 104-11-0

[ 104-11-0 ]

1-(4-Chlorophenyl)-N-methylmethanamine

Similarity: 0.92