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[ CAS No. 53617-36-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 53617-36-0
Chemical Structure| 53617-36-0
Structure of 53617-36-0 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Hiroto Kataoka ; Tetsuya Saita ; Asuki Oka , et al. DOI: PubMed ID:

Abstract: Brigatinib and gilteritinib are oral tyrosine kinase inhibitors (TKIs). We aimed to develop a simple and sensitive indirect competitive enzyme-linked immunosorbent assay (ELISA) to quantify brigatinib and gilteritinib in various biological matrices. Antiserum against these TKIs was obtained from mice by using 3-methoxy-4-(-4-(4-methylpiperazin-1-yl) piperidin-1-yl) aniline as a hapten, which has a common substructure with these TKIs. The generated antibody was used to develop an indirect competitive ELISA for these TKIs in human serum. The lower limit of quantification of brigatinib and gilteritinib in human serum was 6.2 and 6.8?ng/mL, respectively. The developed ELISA was used to examine the pharmacokinetics of these TKIs after oral administration in mice and rats. This ELISA is expected to be a valuable tool in pharmacokinetic studies of these TKIs.

Keywords: brigatinib ; gilteritinib ; enzyme-linked immunosorbent assay ; tyrosine kinase inhibitor

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Product Details of [ 53617-36-0 ]

CAS No. :53617-36-0 MDL No. :MFCD03274729
Formula : C10H21N3 Boiling Point : -
Linear Structure Formula :- InChI Key :MRYYJGQKVGZGSB-UHFFFAOYSA-N
M.W : 183.29 Pubchem ID :795707
Synonyms :

Calculated chemistry of [ 53617-36-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.29
TPSA : 18.51 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 0.2
Log Po/w (WLOGP) : -1.16
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 0.74
Consensus Log Po/w : 0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.04
Solubility : 16.9 mg/ml ; 0.092 mol/l
Class : Very soluble
Log S (Ali) : -0.15
Solubility : 131.0 mg/ml ; 0.712 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.26
Solubility : 10.1 mg/ml ; 0.0552 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 53617-36-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403-P501 UN#:3259
Hazard Statements:H314-H302+H312 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 53617-36-0 ]

* 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 [ 53617-36-0 ]

[ 53617-36-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 53617-36-0 ]
  • [ 314298-13-0 ]
  • [ 1356962-90-7 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In dimethyl sulfoxide; at 80℃; for 15h; Intermediate 12 1-(1-(5-Methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl)-4-methylpiperazine 1-Fluoro-5-methoxy-2-methyl-4-nitrobenzene (INTERMEDIATE 7, 0.370 g, 2.00 mmol), 1-methyl-4-(piperidin-4-yl)piperazine (0.367 g, 2.00 mmol), and potassium carbonate (0.415 g, 3.00 mmol) in DMSO (2.0 mL) were stirred at 80 C. for 15 h. DCM (20 mL) and water (20 mL) were added to the reaction mixture. The organic layer was washed with water and brine, dried over sodium sulfate, filtered and concentrated in vacuo to give the title product. (0.640 g, 92%).1H NMR (400 MHz, CHLOROFORM-d) delta ppm 7.85-7.77 (m, 1H), 6.54 (s, 1H), 3.94 (s, 3H), 3.35 (d, 2H), 2.78-2.63 (m, 5H), 2.60-2.48 (m, 4H), 2.32 (s, 3H), 2.24 (s, 3H), 1.99 (d, 2H), 1.72 (dd, 2H). m/z 349.
  • 2
  • [ 454-16-0 ]
  • [ 53617-36-0 ]
  • 1-[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 15h; To a solution of <strong>[454-16-0]1-fluoro-2-methoxy-4-nitrobenzene</strong>6 (4.74 g, 27.7 mmol) in DMF (47 mL) were added1-methyl-4-(piperidin-4-yl) piperazine (5.33 g, 29.1 mmol) andK2CO3 (4.59 g, 33.2 mmol). The reaction mixture was stirredat 80°C for 15 h. Water was added to this reaction mixture under cooling in an ice bath, and the resulting precipitate was filtered and washed with water to give 7 (8.79 g, 95percent) asa yellow solid. 1H-NMR (400 MHz, DMSO-d6) delta: 1.44?1.60(2H, m), 1.77?1.89 (2H, m), 2.06?2.61 (9H, m), 2.14 (3H, s),2.65?2.80 (2H, m), 3.63?3.76 (2H, m), 3.90 (3H, s), 7.00 (1H,d, J=8.8 Hz), 7.67 (1H, d, J=2.4 Hz), 7.82 (1H, dd, J=2.4,8.8 Hz). ESI-MS m/z: 335 [M+H]+.
  • 3
  • [ 808744-34-5 ]
  • [ 53617-36-0 ]
  • C17H25N5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); sodium t-butanolate; XPhos; for 3h;Heating; To a solution of 7-bromoimidazo[l,2-a]pyridine (200.0 mg, 1.02 mmol, 1.00 eq) and l-methyl-4-(4- piperidyl)piperazine (447.8 mg, 2.44 mmol, 2.40 eq) in dioxane (5.00 mL) was added Pd2(dba)3 (186.8 mg, 204 umol, 0.20 eq), XPhos (389.0 mg, 816 umol, 0.80 eq), and t-BuONa (392.1 mg, 4.08 mmol, 4.00 eq). The resulting mixture was de-gassed and purged with nitrogen, then heated to 110C under nitrogen atmosphere for 3 hours until there was no more starting material remaining by LC/MS analysis. The reaction mixture was cooled to room temperature and concentrated under vacuum to provide a residue, which was purified by prep-TLC (1 : 1 DCM/MeOH) to give compound 352 (150.0 mg, 441 umol, 43% yield, 88% purity) as ayellow oil.
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