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Eltanexor
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[ CAS No. 1642300-52-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1642300-52-4
Chemical Structure| 1642300-52-4
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Quality Control of [ 1642300-52-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1642300-52-4 ]

SDS Specification
Alternatived Products of [ 1642300-52-4 ]

Product Details of [ 1642300-52-4 ]

CAS No. :1642300-52-4 MDL No. :MFCD30489739
Formula : C17H10F6N6O Boiling Point : -
Linear Structure Formula :- InChI Key :JFBAVWVBLRIWHM-AWNIVKPZSA-N
M.W : 428.29 Pubchem ID :86345880
Synonyms :
KPT-8602;ONO-7706，ATG-016;eltanexor [INN];Eltanexor [WHO-DD];ELTANEXOR [USAN]
Chemical Name :(E)-3-(3-(3,5-Bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-2-(pyrimidin-5-yl)acrylamide

Calculated chemistry of [ 1642300-52-4 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.12
Num. rotatable bonds : 6
Num. H-bond acceptors : 11.0
Num. H-bond donors : 1.0
Molar Refractivity : 90.43
TPSA : 99.58 Ų

Pharmacokinetics

GI absorption : High
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) : -7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 5.45
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.95
Consensus Log Po/w : 3.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.07
Solubility : 0.036 mg/ml ; 0.0000842 mol/l
Class : Moderately soluble
Log S (Ali) : -4.21
Solubility : 0.0267 mg/ml ; 0.0000623 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.68
Solubility : 0.000903 mg/ml ; 0.00000211 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.22

Safety of [ 1642300-52-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1642300-52-4 ]

* 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 [ 1642300-52-4 ]

[ 1642300-52-4 ] Synthesis Path-Downstream   1~9

YieldReaction ConditionsOperation in experiment
30% Stage #1: With 4-methyl-morpholine; isobutyl chloroformate In tetrahydrofuran at 20℃; for 0.5h; Stage #2: With ammonia In tetrahydrofuran at 0℃; for 0.25h; General Procedure 3: Conversion of carboxylic acid to primary amide General procedure: (E)-3 -(3 -(3, 5-Bis(trifluoromethyl)phenyl)- 1 H-i ,2,4-triazol- 1 -yl-2-(pyridin-3 -yl) acrylic acid (103) (1 g, 2.3 mmol) was dissolved in THF (10 mL) and cooled to 0 °C. To the solution was added isobutyl chloroformate (0.49 g, 3.64mmol), N-methyl morpholine (033 g, 3.26 mmol). The reaction mixture was stirred at room temperature for 30 mm. The reaction mixture was filtered and ammonia gas was purged through the filtrate for 15 mm at 0 °C. The reaction mixture was transferred into ice water and compound was extracted with ethyl acetate (3 x 50 mL). The combined organic layers were washed with brine and dried over anhydrous Na2SO4 The organic layer was concentrated under reduced pressure and the crude product was purified by silica gel chromatography to give 0.370 g of (E)-3-(3-(3,5- bis(trifluoromethyl) phenyl)- 1 H-i ,2,4-triazol- 1 -yl)-2-(pyridin-3 -yl) acrylamide (104). Yield (0.370 g, 37%), ‘HNMR (400 MHz, DMSO-d6) 5 8.99 (s, iH), 8.61-859 (m, 1H), 8.45 (s, 1H), 8.30 (s, 1H), 8.22 (s, 1H), 809 (s, 2H), 7.71-7.69 (m, 1H), 7.6i (s, 1H), 7.48-7.45 (m, 1H), 7.23 (s, 1H). LCMS: m/z 428.30 [M+H], tR 2.31 mm.
  • 2
  • [ 2639250-00-1 ]
  • [ 1642300-52-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: lithium hydroxide monohydrate; water / tetrahydrofuran / 0.5 h / Cooling with ice 2.1: isobutyl chloroformate; 4-methyl-morpholine / tetrahydrofuran / 1 h / 20 °C 2.2: 1 h / 0 °C
Reference： [1]Current Patent Assignee: SUZHOU AIHE PHARMACEUTICAL TECH - CN112538069, 2021, A
  • 3
  • [ 27126-93-8 ]
  • [ 1642300-52-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1.1: sodium hydrogen sulfide; magnesium chloride / N,N-dimethyl-formamide / 3 h / 20 °C 2.1: hydrazine hydrate / N,N-dimethyl-formamide / 1 h / 20 °C 2.2: 3 h / 90 °C 3.1: 1,4-diaza-bicyclo[2.2.2]octane / N,N-dimethyl-formamide / 0.5 h / 20 °C 3.2: 3 h / 20 °C 4.1: bromine / dichloromethane / 8 h / 20 °C 5.1: triethylamine / tetrahydrofuran / 6 h / 20 °C / Cooling with ice 6.1: sodium acetate; bis-triphenylphosphine-palladium(II) chloride / 1,4-dioxane; water / 80 °C / Inert atmosphere 7.1: lithium hydroxide monohydrate; water / tetrahydrofuran / 0.5 h / Cooling with ice 8.1: isobutyl chloroformate; 4-methyl-morpholine / tetrahydrofuran / 1 h / 20 °C 8.2: 1 h / 0 °C
Reference： [1]Current Patent Assignee: SUZHOU AIHE PHARMACEUTICAL TECH - CN112538069, 2021, A
  • 4
  • [ 22227-26-5 ]
  • [ 1642300-52-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: hydrazine hydrate / N,N-dimethyl-formamide / 1 h / 20 °C 1.2: 3 h / 90 °C 2.1: 1,4-diaza-bicyclo[2.2.2]octane / N,N-dimethyl-formamide / 0.5 h / 20 °C 2.2: 3 h / 20 °C 3.1: bromine / dichloromethane / 8 h / 20 °C 4.1: triethylamine / tetrahydrofuran / 6 h / 20 °C / Cooling with ice 5.1: sodium acetate; bis-triphenylphosphine-palladium(II) chloride / 1,4-dioxane; water / 80 °C / Inert atmosphere 6.1: lithium hydroxide monohydrate; water / tetrahydrofuran / 0.5 h / Cooling with ice 7.1: isobutyl chloroformate; 4-methyl-morpholine / tetrahydrofuran / 1 h / 20 °C 7.2: 1 h / 0 °C
Reference： [1]Current Patent Assignee: SUZHOU AIHE PHARMACEUTICAL TECH - CN112538069, 2021, A
  • 5
  • [ 1333154-10-1 ]
  • [ 1642300-52-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: 1,4-diaza-bicyclo[2.2.2]octane / N,N-dimethyl-formamide / 0.5 h / 20 °C 1.2: 3 h / 20 °C 2.1: bromine / dichloromethane / 8 h / 20 °C 3.1: triethylamine / tetrahydrofuran / 6 h / 20 °C / Cooling with ice 4.1: sodium acetate; bis-triphenylphosphine-palladium(II) chloride / 1,4-dioxane; water / 80 °C / Inert atmosphere 5.1: lithium hydroxide monohydrate; water / tetrahydrofuran / 0.5 h / Cooling with ice 6.1: isobutyl chloroformate; 4-methyl-morpholine / tetrahydrofuran / 1 h / 20 °C 6.2: 1 h / 0 °C
Reference： [1]Current Patent Assignee: SUZHOU AIHE PHARMACEUTICAL TECH - CN112538069, 2021, A
  • 6
  • [ 2639249-98-0 ]
  • [ 1642300-52-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: bromine / dichloromethane / 8 h / 20 °C 2.1: triethylamine / tetrahydrofuran / 6 h / 20 °C / Cooling with ice 3.1: sodium acetate; bis-triphenylphosphine-palladium(II) chloride / 1,4-dioxane; water / 80 °C / Inert atmosphere 4.1: lithium hydroxide monohydrate; water / tetrahydrofuran / 0.5 h / Cooling with ice 5.1: isobutyl chloroformate; 4-methyl-morpholine / tetrahydrofuran / 1 h / 20 °C 5.2: 1 h / 0 °C
Reference： [1]Current Patent Assignee: SUZHOU AIHE PHARMACEUTICAL TECH - CN112538069, 2021, A
  • 7
  • [ 2639249-99-1 ]
  • [ 1642300-52-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sodium acetate; bis-triphenylphosphine-palladium(II) chloride / 1,4-dioxane; water / 80 °C / Inert atmosphere 2.1: lithium hydroxide monohydrate; water / tetrahydrofuran / 0.5 h / Cooling with ice 3.1: isobutyl chloroformate; 4-methyl-morpholine / tetrahydrofuran / 1 h / 20 °C 3.2: 1 h / 0 °C
Reference： [1]Current Patent Assignee: SUZHOU AIHE PHARMACEUTICAL TECH - CN112538069, 2021, A
  • 8
  • [ 1642300-51-3 ]
  • [ 1642300-52-4 ]
YieldReaction ConditionsOperation in experiment
73.0 mg Stage #1: (E)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-2-(pyrimidin-5-yl)prop-2-enoic acid With 4-methyl-morpholine; isobutyl chloroformate In tetrahydrofuran at 20℃; for 1h; Stage #2: With ammonia at 0℃; for 1h; 1 In a 25mL eggplant-shaped flask, combine the compound (E)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazole- 1-yl)-2-(pyrimidin-5-yl)acrylic acid (99.4 mg, 0.23 mmol) was dissolved in tetrahydrofuran (3 mL). After stirring for 10 min in an ice bath, isobutyl chloroformate (50.3 mg, 0.37 mmol) and N-methylmorpholine (35.4 mg, 0.35 mmol) were added to the reaction solution. After the reaction was continued to stir at room temperature for 1 h, and TLC monitored the completion of the substrate reaction, the reaction mixture was filtered at 0° C. and ammonia gas was purged through the filtrate, and stirring was continued for 1 h. After the completion of the reaction monitored by TLC, the reaction solution was poured into an ice-water mixed solution (10 mL). It was extracted with ethyl acetate (5 mL×3), the organic phases were combined and washed with saturated sodium chloride solution (20 mL×1), dried over anhydrous Na2SO4, filtered and evaporated under reduced pressure to remove the solvent. Separation and purification by column chromatography (PE/EtOAc=2:1) to obtain the final product (E)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-2-(pyrimidin-5-yl)acrylamide (73.0 mg, yield 74.2%, purity 98%) was a white solid.
Reference： [1]Current Patent Assignee: SUZHOU AIHE PHARMACEUTICAL TECH - CN112538069, 2021, A Location in patent: Paragraph 0038-0041; 0052; 0054
  • 9
  • [ 2757282-70-3 ]
  • [ 1642300-52-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: triethylamine / tetrahydrofuran / 6 h / 20 °C / Cooling with ice 2.1: sodium acetate; bis-triphenylphosphine-palladium(II) chloride / 1,4-dioxane; water / 80 °C / Inert atmosphere 3.1: lithium hydroxide monohydrate; water / tetrahydrofuran / 0.5 h / Cooling with ice 4.1: isobutyl chloroformate; 4-methyl-morpholine / tetrahydrofuran / 1 h / 20 °C 4.2: 1 h / 0 °C
Reference： [1]Current Patent Assignee: SUZHOU AIHE PHARMACEUTICAL TECH - CN112538069, 2021, A

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