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> Acalabrutinib [1420477-60-6]

Acalabrutinib [1420477-60-6]

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Acalabrutinib (ACP-196) is an orally active, irreversible, and highly selective second-generation BTK inhibitor. Acalabrutinib binds covalently to Cys481 in the ATP-binding pocket of BTK. Acalabrutinib demonstrates potent on-target effects and efficacy in mouse models of chronic lymphocytic leukemia (CLL). Acalabrutinib is a click chemistry reagent, itcontains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.

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Acalabrutinib Chemical Structure

Acalabrutinib Chemical Structure

CAS No. : 1420477-60-6

This product is a controlled substance and not for sale in your territory.

Based on 21 publication(s) in Google Scholar

Other Forms of Acalabrutinib:

  • Acalabrutinib-d4 Obtenir un devis
  • (R)-Acalabrutinib Obtenir un devis
  • Acalabrutinib-d3 Obtenir un devis
  • Acalabrutinib (Standard) Obtenir un devis
Description

Acalabrutinib (ACP-196) is an orally active, irreversible, and highly selective second-generation BTK inhibitor. Acalabrutinib binds covalently to Cys481 in the ATP-binding pocket of BTK. Acalabrutinib demonstrates potent on-target effects and efficacy in mouse models of chronic lymphocytic leukemia (CLL)[1][2]. Acalabrutinib is a click chemistry reagent, itcontains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.

IC50 & Target

IC50: 3 nM (BTK in CD69 B cell)[2]
Cellular Effect
Cell Line Type Value Description References
MOLM-13 IC50
358 μM
Compound: ACP-196
Antiproliferative activity against human MOLM-13 cells assessed as reduction in cell viability incubated for 72 hrs by celltiter-glo assay
Antiproliferative activity against human MOLM-13 cells assessed as reduction in cell viability incubated for 72 hrs by celltiter-glo assay
[PMID: 34672559]
NAMALVA IC50
> 10 μM
Compound: ACP-196
Antiproliferative activity against human NAMALWA cells assessed as reduction in cell viability incubated for 72 hrs by celltiter-glo assay
Antiproliferative activity against human NAMALWA cells assessed as reduction in cell viability incubated for 72 hrs by celltiter-glo assay
[PMID: 34672559]
Pfeiffer IC50
> 10 μM
Compound: ACP-196
Antiproliferative activity against human Pfeiffer cells assessed as reduction in cell viability incubated for 72 hrs by celltiter-glo assay
Antiproliferative activity against human Pfeiffer cells assessed as reduction in cell viability incubated for 72 hrs by celltiter-glo assay
[PMID: 34672559]
Raji IC50
> 10 μM
Compound: ACP-196
Antiproliferative activity against human Raji cells assessed as reduction in cell viability incubated for 72 hrs by celltiter-glo assay
Antiproliferative activity against human Raji cells assessed as reduction in cell viability incubated for 72 hrs by celltiter-glo assay
[PMID: 34672559]
Ramos IC50
31.3 μM
Compound: ACP-196
Antiproliferative activity against human Ramos cells assessed as reduction in cell viability incubated for 72 hrs by celltiter-glo assay
Antiproliferative activity against human Ramos cells assessed as reduction in cell viability incubated for 72 hrs by celltiter-glo assay
[PMID: 34672559]
Rec1 IC50
0.013 μM
Compound: ACP-196
Antiproliferative activity against human REC-1 cells assessed as reduction in cell viability incubated for 72 hrs by celltiter-glo assay
Antiproliferative activity against human REC-1 cells assessed as reduction in cell viability incubated for 72 hrs by celltiter-glo assay
[PMID: 34672559]
SU-DHL-2 IC50
> 10 μM
Compound: ACP-196
Antiproliferative activity against human SUDHL2 cells assessed as reduction in cell viability incubated for 72 hrs by celltiter-glo assay
Antiproliferative activity against human SUDHL2 cells assessed as reduction in cell viability incubated for 72 hrs by celltiter-glo assay
[PMID: 34672559]
TMD8 IC50
0.014 nM
Compound: Acalabrutinib
Antiproliferative activity against human TMD8 cells assessed as reduction in cell viability incubated for 72 hrs by CCK-8 assay
Antiproliferative activity against human TMD8 cells assessed as reduction in cell viability incubated for 72 hrs by CCK-8 assay
[PMID: 33740548]
TMD8 IC50
0.024 μM
Compound: ACP-196
Antiproliferative activity against human TMD8 cells assessed as reduction in cell viability incubated for 72 hrs by celltiter-glo assay
Antiproliferative activity against human TMD8 cells assessed as reduction in cell viability incubated for 72 hrs by celltiter-glo assay
[PMID: 34672559]
In Vitro

Acalabrutinib (ACP-196) inhibits tyrosine phosphorylation of downstream targets of ERK, IKB, and AKT, in the in vitro signaling assay on primary human CLL cells. In the human CLL NSG xenograft model, Acalabrutinib demonstrates on-target effects including decreased phosphorylation of PLCγ2, ERK and significant inhibition of CLL cell proliferation[1].
Acalabrutinib inhibits purified BTK with an IC50 of 3 nM and an EC50 of 8 nM in a human whole-blood CD69 B cell activation assay. Acalabrutinib has improved target specificity over ibrutinib with 323-, 94-, 19-, and 9-fold selectivity over the other TEC kinase family members (ITK, TXK, BMX, and TEC , respectively) and no activity against EGFR[2].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Acalabrutinib Related Antibodies
In Vivo

Acalabrutinib (100 mg twice per day) assessed for thrombus formation at injured arterioles of the mice, exhibits more selective for inhibiting BTK and has virtually no inhibition of platelet activity[1].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.
Essai clinique
Masse moléculaire

465.51

Formule

C26H23N7O2
CAS No.

1420477-60-6
Appearance

Solid

Color

Off-white to light brown

SMILES

O=C(NC1=NC=CC=C1)C2=CC=C(C3=C4C(N)=NC=CN4C([C@H]5N(C(C#CC)=O)CCC5)=N3)C=C2
Livraison

Room temperature in continental US; may vary elsewhere.
Stockage
Powder -20°C 3 years
4°C 2 years
In solvent -80°C 1 year
-20°C 6 months
Solvant et solubilité
In Vitro: 

DMSO : 116.67 mg/mL (250.63 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)

Preparing
Stock Solutions
Concentration Solvent Mass 1 mg 5 mg 10 mg
1 mM 2.1482 mL 10.7409 mL 21.4818 mL
5 mM 0.4296 mL 2.1482 mL 4.2964 mL
View the Complete Stock Solution Preparation Table

* Please refer to the solubility information to select the appropriate solvent. Once prepared, please aliquot and store the solution to prevent product inactivation from repeated freeze-thaw cycles.
Storage method and period of stock solution: -80°C, 1 year; -20°C, 6 months. When stored at -80°C, please use it within 1 year. When stored at -20°C, please use it within 6 months.

  • Calculateur de molarité

  • Calculateur de dilution

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

Mass
=
Concentration
×
Volume
×
Molecular Weight *

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

Concentration (start)

C1

×
Volume (start)

V1

=
Concentration (final)

C2

×
Volume (final)

V2

In Vivo:

Select the appropriate dissolution method based on your experimental animal and administration route.

For the following dissolution methods, please ensure to first prepare a clear stock solution using an In Vitro approach and then sequentially add co-solvents:
To ensure reliable experimental results, the clarified stock solution can be appropriately stored based on storage conditions. As for the working solution for in vivo experiments, it is recommended to prepare freshly and use it on the same day.
The percentages shown for the solvents indicate their volumetric ratio in the final prepared solution. If precipitation or phase separation occurs during preparation, heat and/or sonication can be used to aid dissolution.

  • Protocol 1

    Add each solvent one by one:  10% DMSO    40% PEG300    5% Tween-80    45% Saline

    Solubility: ≥ 2.08 mg/mL (4.47 mM); Clear solution

    This protocol yields a clear solution of ≥ 2.08 mg/mL (saturation unknown).

    Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (20.8 mg/mL) to 400 μL PEG300, and mix evenly; then add 50 μL Tween-80 and mix evenly; then add 450 μL Saline to adjust the volume to 1 mL.

    Preparation of Saline: Dissolve 0.9 g sodium chloride in ddH₂O and dilute to 100 mL to obtain a clear Saline solution.
  • Protocol 2

    Add each solvent one by one:  10% DMSO    90% (20% SBE-β-CD in Saline)

    Solubility: ≥ 2.08 mg/mL (4.47 mM); Clear solution

    This protocol yields a clear solution of ≥ 2.08 mg/mL (saturation unknown).

    Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (20.8 mg/mL) to 900 μL 20% SBE-β-CD in Saline, and mix evenly.

    Preparation of 20% SBE-β-CD in Saline (4°C, storage for one week): 2 g SBE-β-CD powder is dissolved in 10 mL Saline, completely dissolve until clear.
In Vivo Dissolution Calculator
Please enter the basic information of animal experiments:

Dosage

mg/kg

Animal weight
(per animal)

g

Dosing volume
(per animal)

μL

Number of animals

Recommended: Prepare an additional quantity of animals to account for potential losses during experiments.
Please enter your animal formula composition:
%
DMSO +
% 
+
%
Tween-80 +
%
Saline
Recommended: Keep the proportion of DMSO in working solution below 2% if your animal is weak.
The co-solvents required include: DMSO, . All of co-solvents are available by MedChemExpress (MCE). , Tween 80. All of co-solvents are available by MedChemExpress (MCE).
Calculation results:
Working solution concentration: mg/mL
Method for preparing stock solution: mg drug dissolved in μL  DMSO (Stock solution concentration: mg/mL).
The concentration of the stock solution you require exceeds the measured solubility. The following solution is for reference only. If necessary, please contact MedChemExpress (MCE).
Method for preparing in vivo working solution for animal experiments: Take μL DMSO stock solution, add μL . μL , mix evenly, next add μL Tween 80, mix evenly, then add μL Saline.
 If the continuous dosing period exceeds half a month, please choose this protocol carefully.
Please ensure that the stock solution in the first step is dissolved to a clear state, and add co-solvents in sequence. You can use ultrasonic heating (ultrasonic cleaner, recommended frequency 20-40 kHz), vortexing, etc. to assist dissolution.
Pureté et documentation

Purity: 99.88%

SDS (393 KB)

COA (251 KB) HNMR (307 KB) LCMS (99 KB) Elemental Analysis Report (109 KB)

Instruction de manipulation (2659 KB)
Références

  • [1]. Wu J, et al. Acalabrutinib (ACP-196): a selective second-generation BTK inhibitor. J Hematol Oncol. 2016 Mar 9;9:21  [Content Brief]

    [2]. Herman SE, et al. The Bruton's tyrosine kinase (BTK) inhibitor acalabrutinib demonstrates potent on-target effects and efficacy in two mouse models of chronic lymphocytic leukemia. Clin Cancer Res. 2016 Nov 30  [Content Brief]

  • [1]. Wu J, et al. Acalabrutinib (ACP-196): a selective second-generation BTK inhibitor. J Hematol Oncol. 2016 Mar 9;9:21

    [2]. Herman SE, et al. The Bruton's tyrosine kinase (BTK) inhibitor acalabrutinib demonstrates potent on-target effects and efficacy in two mouse models of chronic lymphocytic leukemia. Clin Cancer Res. 2016 Nov 30

Complete Stock Solution Preparation Table

* Please refer to the solubility information to select the appropriate solvent. Once prepared, please aliquot and store the solution to prevent product inactivation from repeated freeze-thaw cycles.
Storage method and period of stock solution: -80°C, 1 year; -20°C, 6 months. When stored at -80°C, please use it within 1 year. When stored at -20°C, please use it within 6 months.

Optional Solvent Concentration Solvent Mass 1 mg 5 mg 10 mg 25 mg
DMSO 1 mM 2.1482 mL 10.7409 mL 21.4818 mL 53.7045 mL
5 mM 0.4296 mL 2.1482 mL 4.2964 mL 10.7409 mL
10 mM 0.2148 mL 1.0741 mL 2.1482 mL 5.3705 mL
15 mM 0.1432 mL 0.7161 mL 1.4321 mL 3.5803 mL
20 mM 0.1074 mL 0.5370 mL 1.0741 mL 2.6852 mL
25 mM 0.0859 mL 0.4296 mL 0.8593 mL 2.1482 mL
30 mM 0.0716 mL 0.3580 mL 0.7161 mL 1.7902 mL
40 mM 0.0537 mL 0.2685 mL 0.5370 mL 1.3426 mL
50 mM 0.0430 mL 0.2148 mL 0.4296 mL 1.0741 mL
60 mM 0.0358 mL 0.1790 mL 0.3580 mL 0.8951 mL
80 mM 0.0269 mL 0.1343 mL 0.2685 mL 0.6713 mL
100 mM 0.0215 mL 0.1074 mL 0.2148 mL 0.5370 mL
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Acalabrutinib Related Classifications

  • Protein Tyrosine Kinase/RTK
  • Btk
Help & FAQs

Keywords:

Acalabrutinib1420477-60-6ACP-196ACP196ACP 196BtkBruton tyrosine kinaseorallyirreversibletyrosinephosphorylationERKIKBAKTCLLCys481on-targetchroniclymphocyticleukemiaPLCγ2Inhibitorinhibitorinhibit

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