Home Cart Sign in  
Chemical Structure| 1254058-34-8 Chemical Structure| 1254058-34-8

Structure of 1254058-34-8

Chemical Structure| 1254058-34-8

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

US Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support
Product Citations

Product Citations

Hiroto Kataoka ; Tetsuya Saita ; Asuki Oka ; Momoka Yamada ; Masashi Shin ;

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

Purchased from AmBeed: ;

Alternative Products

Product Details of [ 1254058-34-8 ]

CAS No. :1254058-34-8
Formula : C17H28N4O
M.W : 304.43
SMILES Code : NC1=CC=C(N2CCC(N3CCN(C)CC3)CC2)C(OC)=C1
MDL No. :MFCD28129029
InChI Key :JHPDGTZPYTWLTG-UHFFFAOYSA-N
Pubchem ID :68014035

Safety of [ 1254058-34-8 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P261-P280-P305+P351+P338

Computational Chemistry of [ 1254058-34-8 ] Show Less

Physicochemical Properties

Num. heavy atoms 22
Num. arom. heavy atoms 6
Fraction Csp3 0.65
Num. rotatable bonds 3
Num. H-bond acceptors 3.0
Num. H-bond donors 1.0
Molar Refractivity 102.33
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

44.97 Ų

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.92
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.74
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.36
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.27
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.93
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.44

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.83
Solubility 0.453 mg/ml ; 0.00149 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.3
Solubility 1.52 mg/ml ; 0.005 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.82
Solubility 0.465 mg/ml ; 0.00153 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

Yes
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

Yes
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.92 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

1.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

1.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

No; 1 violation:MW<0.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

2.93

Application In Synthesis of [ 1254058-34-8 ]

* 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 [ 1254058-34-8 ]

[ 1254058-34-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 85118-00-9 ]
  • [ 1254058-34-8 ]
  • [ 4983-28-2 ]
  • [ 1453207-63-0 ]
YieldReaction ConditionsOperation in experiment
17 mg Example 10 To a mixture of 1-(bromomethyl)-2,6-difluorobenzene (14 mg), <strong>[4983-28-2]2-chloro-5-hydroxypyrimidine</strong> (9.1 mg), and N,N-dimethylformamide (1 mL), potassium carbonate (16 mg) was added followed by stirring at room temperature overnight. To the reaction mixture, water was added followed by extraction with chloroform. An organic layer obtained was concentrated under reduced pressure. To the resulting residue, a mixture of 3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline (30 mg), cesium carbonate (65 mg), palladium acetate-X-Phos (Pd:P=1:2) ChemDose (trademark) tablet, and tert-butyl alcohol (0.5 mL) was added followed by stirring at 120° C. overnight under a nitrogen atmosphere. To the reaction mixture, water was added followed by extraction with chloroform. An organic layer obtained was concentrated under reduced pressure. The resulting residue was purified by HPLC (0.1percent aqueous formic acid solution/methanol) to give 5-[(2,6-difluorobenzyl)oxy]-N-{3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidin-2-amine (17 mg).
  • 2
  • [ 454-16-0 ]
  • [ 1254058-34-8 ]
  • 3
  • [ 313340-08-8 ]
  • [ 1254058-34-8 ]
  • 5-chloro-6-ethyl-3-{3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino}pyrazine-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; at 110℃; for 19h; A mixture of <strong>[313340-08-8]3,5-dichloro-6-ethylpyrazine-2-carboxamide</strong> (3a, 90 mg, 0.409 mmol), 3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline (124 mg, 0.407 mmol), DIPEA (71 muL, 0.408 mmol) and 1,4-dioxane (3.6 mL) was stirred at 110 C for 19 h. After the mixture was cooled, water was added, and the resulting slurry was extracted with EtOAc. The organic layer was dried over Na2SO4, andconcentrated in vacuo. The residue was purified by silica gel columnchromatography (CHCl3/MeOH) to give 11 (110 mg, 55%) as an ochersolid. 1H NMR (CDCl3): delta 1.28 (3H, t, J=7.4 Hz), 1.72-1.99 (4H, m),2.29 (3H, s), 2.34-2.78 (11H, m), 2.85 (2H, q, J=7.5 Hz), 3.44-3.59(2H, m), 3.89 (3H, s), 5.38-5.57 (1H, m), 6.90 (1H, d, J=8.4 Hz),7.08-7.19 (1H, m), 7.32-7.41 (1H, m), 7.62-7.80 (1H, m), 10.66 (1H,s); MS (ESI) m/z [M+H]+ 488, 490.
 

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 1254058-34-8 ]

Aryls

Chemical Structure| 761440-75-9

A158305 [761440-75-9]

2-Methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)aniline

Similarity: 0.98

Chemical Structure| 122833-04-9

A148730 [122833-04-9]

2-Methoxy-4-(4-methylpiperazin-1-yl)aniline

Similarity: 0.85

Chemical Structure| 1011-17-2

A895756 [1011-17-2]

2-(Piperazin-1-yl)phenol

Similarity: 0.77

Chemical Structure| 83763-47-7

A119412 [83763-47-7]

2-((3-Amino-4-methoxyphenyl)amino)ethanol

Similarity: 0.75

Chemical Structure| 27292-50-8

A137213 [27292-50-8]

3-(Piperidin-1-yl)phenol

Similarity: 0.75

Ethers

Chemical Structure| 761440-75-9

A158305 [761440-75-9]

2-Methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)aniline

Similarity: 0.98

Chemical Structure| 122833-04-9

A148730 [122833-04-9]

2-Methoxy-4-(4-methylpiperazin-1-yl)aniline

Similarity: 0.85

Chemical Structure| 83763-47-7

A119412 [83763-47-7]

2-((3-Amino-4-methoxyphenyl)amino)ethanol

Similarity: 0.75

Chemical Structure| 20440-94-2

A148466 [20440-94-2]

4-Methoxy-N-(4-methoxyphenyl)-N-phenylaniline

Similarity: 0.72

Chemical Structure| 10541-78-3

A253323 [10541-78-3]

2-Methoxy-N-methylaniline

Similarity: 0.72

Amines

Chemical Structure| 761440-75-9

A158305 [761440-75-9]

2-Methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)aniline

Similarity: 0.98

Chemical Structure| 122833-04-9

A148730 [122833-04-9]

2-Methoxy-4-(4-methylpiperazin-1-yl)aniline

Similarity: 0.85

Chemical Structure| 83763-47-7

A119412 [83763-47-7]

2-((3-Amino-4-methoxyphenyl)amino)ethanol

Similarity: 0.75

Chemical Structure| 20440-94-2

A148466 [20440-94-2]

4-Methoxy-N-(4-methoxyphenyl)-N-phenylaniline

Similarity: 0.72

Chemical Structure| 10541-78-3

A253323 [10541-78-3]

2-Methoxy-N-methylaniline

Similarity: 0.72

Related Parent Nucleus of
[ 1254058-34-8 ]

Piperidines

Chemical Structure| 761440-75-9

A158305 [761440-75-9]

2-Methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)aniline

Similarity: 0.98

Chemical Structure| 27292-50-8

A137213 [27292-50-8]

3-(Piperidin-1-yl)phenol

Similarity: 0.75

Chemical Structure| 162045-54-7

A396364 [162045-54-7]

3-(Piperidin-4-yl)benzo[d]oxazol-2(3H)-one hydrochloride

Similarity: 0.69

Chemical Structure| 358789-72-7

A884540 [358789-72-7]

4-((1-Methylpiperidin-4-yl)oxy)aniline

Similarity: 0.67

Chemical Structure| 162045-53-6

A215347 [162045-53-6]

tert-Butyl 4-(2-oxobenzo[d]oxazol-3(2H)-yl)piperidine-1-carboxylate

Similarity: 0.67

Piperazines

Chemical Structure| 761440-75-9

A158305 [761440-75-9]

2-Methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)aniline

Similarity: 0.98

Chemical Structure| 122833-04-9

A148730 [122833-04-9]

2-Methoxy-4-(4-methylpiperazin-1-yl)aniline

Similarity: 0.85

Chemical Structure| 1011-17-2

A895756 [1011-17-2]

2-(Piperazin-1-yl)phenol

Similarity: 0.77

Chemical Structure| 761440-26-0

A140285 [761440-26-0]

1-(3-Methoxy-4-nitrophenyl)-4-methylpiperazine

Similarity: 0.71

Chemical Structure| 56621-48-8

A278499 [56621-48-8]

4-(Piperazin-1-yl)phenol

Similarity: 0.70