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Chemical Structure| 1420477-60-6 Chemical Structure| 1420477-60-6

Structure of Acalabrutinib
CAS No.: 1420477-60-6

Chemical Structure| 1420477-60-6

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Acalabrutinib is a second-generation, selective and irreversible inhibitor of BTK (Bruton's tyrosine kinase) with an IC50 of 3 nM and EC50 of 8 nM in a human whole-blood CD69 B cell activation assay. Acalabrutinib has improved pharmacologic features, including favorable plasma exposure, rapid oral absorption, a short half-life, and the absence of irreversible targeting to alternative kinases.

Synonyms: ACP-196

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Joel Rüegger ; Berend Gagestein ; Antonius P. A. Janssen ; Alexandra Valeanu ; Alger Lazo Mori ; Marielle van der Peet , et al.

Abstract: The human genome encodes 518 protein kinases that are pivotal for drug discovery in various therapeutic areas such as cancer and autoimmune disorders. The majority of kinase inhibitors target the conserved ATP-binding pocket, making it difficult to develop selective inhibitors. To characterize and prioritize kinase-inhibiting drug candidates, efficient methods are desired to determine target engagement across the cellular kinome. In this study, we present CellEKT (Cellular Endogenous Kinase Targeting), an optimized and robust chemical proteomics platform for investigating cellular target engagement of endogenously expressed kinases using the sulfonyl fluoride-based probe XO44 and two new probes ALX005 and ALX011. The optimized workflow enabled the determination of the kinome interaction landscape of covalent and non-covalent drugs across over 300 kinases, expressed as half maximum inhibitory concentration (IC50), which were validated using distinct platforms like phosphoproteomics and NanoBRET. With CellEKT, target engagement profiles were linked to their substrate space. CellEKT has the ability to decrypt drug actions and to guide the discovery and development of drugs.

Keywords: CellEKT ; cellular target engagement ; endogenous kinome profiling ; XO44 ; IC50 ; drug selectivity ; broadspectrum kinase probes ; chemical proteomics ; ABPP

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Product Details of Acalabrutinib

CAS No. :1420477-60-6
Formula : C26H23N7O2
M.W : 465.51
SMILES Code : 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
Synonyms :
ACP-196
MDL No. :MFCD29472294
InChI Key :WDENQIQQYWYTPO-IBGZPJMESA-N
Pubchem ID :71226662

Safety of Acalabrutinib

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H373
Precautionary Statements:P260-P314-P501

Related Pathways of Acalabrutinib

RTK

Isoform Comparison

Biological Activity

Target
  • BTK

    BTK, IC50:3nM

Clinical Trial:

NCT Number Conditions Phases Recruitment Completion Date Locations
NCT04548648 Central Nervous System Lymphom... More >>a Less << PHASE2 RECRUITING 2033-02-22 Moffit Cancer Center, Tampa, F... More >>lorida, 33612, United States|Lineberger Comprehensive Cancer Center, Chapel Hill, North Carolina, 27599, United States|Wake Forest University,The Atrium Health Wake Forest Baptist Comprehensive Cancer Center, Winston-Salem, North Carolina, 27157-1096, United States Less <<
NCT02112526 Activated B-cell Diffuse Large... More >> B-Cell Lymphoma (ABC DLBCL) Less << PHASE1 COMPLETED 2024-10-04 Research Site, Los Angeles, Ca... More >>lifornia, 90095, United States|Research Site, Atlanta, Georgia, 30322, United States|Research Site, New York, New York, 10021, United States|Research Site, Columbus, Ohio, 43210, United States|Research Site, Houston, Texas, 77030, United States|Research Site, Leicester, LE1 7RH, United Kingdom|Research Site, Plymouth, PL6 8DH, United Kingdom Less <<
NCT05557695 Chronic Lymphocytic Leukemia, ... More >>CLL Less << RECRUITING 2026-04-01 Research Site, Aylesbury, Unit... More >>ed Kingdom|Research Site, Bath, United Kingdom|Research Site, Birmingham, United Kingdom|Research Site, Bournemouth, United Kingdom|Research Site, Cardiff, United Kingdom|Research Site, Conrnwall, United Kingdom|Research Site, Dartford, United Kingdom|Research Site, Derby, United Kingdom|Research Site, Doncaster, United Kingdom|Research Site, Dorset, United Kingdom|Research Site, Eastbourne, United Kingdom|Research Site, Hull, United Kingdom|Research Site, Leicester, United Kingdom|Research Site, Lincoln, United Kingdom|Research Site, Liverpool, United Kingdom|Research Site, London, United Kingdom|Research Site, Mid Yorkshire, United Kingdom|Research Site, Middlesborough, United Kingdom|Research Site, Newcastle, United Kingdom|Research Site, North Shields, United Kingdom|Research Site, Norwich, United Kingdom|Research Site, Nottingham, United Kingdom|Research Site, Oxford, United Kingdom|Research Site, Plymouth, United Kingdom|Research Site, Southampton, United Kingdom|Research Site, Stockton on Tees, United Kingdom|Research Site, Stoke on Trent, United Kingdom|Research Site, Wigan, United Kingdom Less <<
NCT02029443 Chronic Lymphocytic Leukemia|S... More >>mall Lymphocytic Lymphoma|Richter's Syndrome|Prolymphocytic Leukemia Less << PHASE1|PHASE2 ACTIVE_NOT_RECRUITING 2027-09-06 Research Site, Boston, Massach... More >>usetts, 2215, United States|Research Site, New Hyde Park, New York, 11042, United States|Research Site, New York, New York, 10021, United States|Research Site, Columbus, Ohio, 43210, United States|Research Site, Fort Worth, Texas, 76104, United States|Research Site, Salt Lake City, Utah, 84112, United States|Research Site, Seattle, Washington, 98122, United States|Research Site, Tacoma, Washington, 98405, United States|Research Site, Milano, 20132, Italy|Research Site, Leeds, LS9 7TF, United Kingdom|Research Site, London, SE5 9RS, United Kingdom|Research Site, Oxford, OX3 7LE, United Kingdom Less <<
NCT04497948 COVID-19 PHASE1 TERMINATED 2020-11-18 Research Site, Porto Alegre, 9... More >>0035-003, Brazil|Research Site, Ribeir?o Preto, 14051-140, Brazil|Research Site, Sao Paulo, 01321-001, Brazil|Research Site, Sao Paulo, 01323-903, Brazil Less <<
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NCT02586857 Glioblastoma Multiforme PHASE1|PHASE2 ACTIVE_NOT_RECRUITING 2026-04-01 Research Site, Los Angeles, Ca... More >>lifornia, 90095-1769, United States|Research Site, Palo Alto, California, 94304, United States|Research Site, Boston, Massachusetts, 02114, United States|Research Site, Boston, Massachusetts, 02215, United States|Research Site, Boston, Massachusetts, 2215, United States|Research Site, New York, New York, 10021, United States|Research Site, Vancouver, Washington, 98684, United States Less <<
NCT04402138 Mantle Cell Lymphoma PHASE2 COMPLETED 2024-04-05 Colorado Blood Cancer Institut... More >>e, Denver, Colorado, 80218, United States|Tulane University, Office of Clinical Research, New Orleans, Louisiana, 70112, United States|HCA Midwest, Kansas City, Missouri, 64132, United States|Tennessee Oncology, Nashville, Tennessee, 37203, United States Less <<
NCT04906902 Central Nervous System Lymphom... More >>a|Refractory Central Nervous System Lymphoma|Recurrent Central Nervous System Lymphoma Less << PHASE1|PHASE2 RECRUITING 2027-01-31 Brigham and Women's Hospital, ... More >>Boston, Massachusetts, 02115, United States|Dana Farber Cancer Institute, Boston, Massachusetts, 02115, United States Less <<
NCT04660045 Chronic Lymphocytic Leukemia|C... More >>LL/SLL Less << PHASE2 WITHDRAWN 2025-06-26 Weill Cornell Medicine, New Yo... More >>rk, New York, 10065, United States Less <<
NCT04346199 COVID-19 PHASE2 COMPLETED 2020-11-17 Research Site, Ciudad de Bueno... More >>s Aires, 1221, Argentina|Research Site, Ciudad de Buenos Aires, C1180AAX, Argentina|Research Site, Monte Grande, B1842, Argentina|Research Site, Ramos Mejía, B1704, Argentina|Research Site, Botucatu, 18618-687, Brazil|Research Site, Brasillia, 72145-450, Brazil|Research Site, Florianópolis, 88036-800, Brazil|Research Site, Porto Alegre, 90035-903, Brazil|Research Site, Porto Alegre, 91350-200, Brazil|Research Site, Ribeir?o Preto, 14051-140, Brazil|Research Site, Salvador, 40110-060, Brazil|Research Site, Sao Bernardo do Campo, 09715090, Brazil|Research Site, Sao Paulo, 01327-001, Brazil|Research Site, Sao Paulo, 04004-030, Brazil|Research Site, S?o Paulo, 01308-050, Brazil|Research Site, Curico, 3341643, Chile|Research Site, Santiago, 7500692, Chile|Research Site, Talca, 3460001, Chile|Research Site, Villejuif Cedex, 94805, France|Research Site, Frankfurt, 60590, Germany|Research Site, Gauting, 82131, Germany|Research Site, K?ln, 50937, Germany|Research Site, Bangalore, 560002, India|Research Site, New Delhi, 110017, India|Research Site, Milano, 20132, Italy|Research Site, Roma, 00168, Italy|Research Site, Shinjuku-ku, 162-8655, Japan|Research Site, D.F, 14050, Mexico|Research Site, Monterrey, 64461, Mexico|Research Site, México, 03103, Mexico|Research Site, Lima, 15324, Peru|Research Site, Lima, LIMA 11, Peru|Research Site, Lima, LIMA 1, Peru|Research Site, Warszawa, 02-507, Poland|Research Site, Warszawa, 04-141, Poland|Research Site, Moscow, 111539, Russian Federation|Research Site, Moscow, 119992, Russian Federation|Research Site, Moscow, 123182, Russian Federation|Research Site, Moscow, 143442, Russian Federation|Research Site, Murmansk, 183047, Russian Federation|Research Site, Cape Town, 7500, South Africa|Research Site, George, 6529, South Africa|Research Site, Johannesburg, 1827, South Africa|Research Site, Johannesburg, 2193, South Africa|Research Site, Pretoria, 0157, South Africa|Research Site, Ankara, 06800, Turkey|Research Site, Bakirkoy, 34147, Turkey|Research Site, Istanbul, 34214, Turkey|Research Site, Istanbul, Turkey|Research Site, Umraniye, 34760, Turkey Less <<
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More >>na, 85224, United States|Research Site, Long Beach, California, 90806, United States|Research Site, Redlands, California, 92373, United States|Research Site, Whittier, California, 90603, United States|Research Site, Fort Myers, Florida, 33908, United States|Research Site, Jacksonville, Florida, 32256, United States|Research Site, Saint Petersburg, Florida, 33705, United States|Research Site, Marietta, Georgia, 30060, United States|Research Site, Normal, Illinois, 61761, United States|Research Site, Peoria, Illinois, 61615, United States|Research Site, Fort Wayne, Indiana, 46845, United States|Research Site, Indianapolis, Indiana, 46260, United States|Research Site, Shreveport, Louisiana, 71105, United States|Research Site, Saint Cloud, Minnesota, 56303, United States|Research Site, Kansas City, Missouri, 64132, United States|Research Site, Bethlehem, Pennsylvania, 18015, United States|Research Site, Chattanooga, Tennessee, 37404, United States|Research Site, Nashville, Tennessee, 37203, United States|Research Site, Dallas, Texas, 75235, United States|Research Site, Adelaide, 5000, Australia|Research Site, Bedford Park, 5042, Australia|Research Site, Clayton, 3168, Australia|Research Site, Fitzroy, 3065, Australia|Research Site, Nedlands, 6009, Australia|Research Site, South Brisbane, 4101, Australia|Research Site, Belo Horizonte, 30130-100, Brazil|Research Site, Curitiba, 81520-060, Brazil|Research Site, Goiania, 74605-020, Brazil|Research Site, Porto Alegre, 90035-003, Brazil|Research Site, Porto Alegre, 90110-270, Brazil|Research Site, Ribeir?o Preto, 14048-900, Brazil|Research Site, Sao Paulo, 01236-030, Brazil|Research Site, S?o Paulo, 01323-900, Brazil|Research Site, Calgary, Alberta, T2N 4N2, Canada|Research Site, Edmonton, Alberta, T6G 1Z2, Canada|Research Site, Victoria, British Columbia, V8R 6V5, Canada|Research Site, Winnipeg, Manitoba, R3E 0V9, Canada|Research Site, Halifax, Nova Scotia, B3H 1V7, Canada|Research Site, Brampton, Ontario, L6R 3J7, Canada|Research Site, Newmarket, Ontario, L3Y 2P9, Canada|Research Site, Ottawa, Ontario, K1H 8L6, Canada|Research Site, Aalborg, 9100, Denmark|Research Site, Aarhus, 8200, Denmark|Research Site, Herlev, 2730, Denmark|Research Site, K?benhavn ?, 2100, Denmark|Research Site, Odense, 5000, Denmark|Research Site, Roskilde, 4000, Denmark|Research Site, Hus, 00029, Finland|Research Site, Kuopio, 70210, Finland|Research Site, Tampere, 33521, Finland|Research Site, Bordeaux, 33076, France|Research Site, Brest, 29609, France|Research Site, Limoges, 87042, France|Research Site, Reims, 51092, France|Research Site, Tours, 37000, France|Research Site, Vandoeuvre-Les-Nancy, 54511, France|Research Site, Bayern, 63739, Germany|Research Site, Essen, 45147, Germany|Research Site, Homburg, 66421, Germany|Research Site, Porta Westfalica, 32457, Germany|Research Site, Schw?bisch Hall, 74523, Germany|Research Site, Catanzaro, 88100, Italy|Research Site, Milano, 20122, Italy|Research Site, Roma, 00161, Italy|Research Site, Roma, 00168, Italy|Research Site, Siena, 53100, Italy|Research Site, Busan, 49241, Korea, Republic of|Research Site, Seoul, 03080, Korea, Republic of|Research Site, Seoul, 03722, Korea, Republic of|Research Site, Seoul, 06591, Korea, Republic of|Research Site, Seoul, 135-710, Korea, Republic of|Research Site, Ulsan, 44033, Korea, Republic of|Research Site, Arnhem, 6815 AD, Netherlands|Research Site, Dordrecht, 3318 AT, Netherlands|Research Site, Utrecht, 3584 CX, Netherlands|Research Site, Bergen, 5053, Norway|Research Site, Oslo, 1478, Norway|Research Site, Trondheim, 7006, Norway|Research Site, Moscow, 115478, Russian Federation|Research Site, Moscow, 125167, Russian Federation|Research Site, Moscow, 125284, Russian Federation|Research Site, Nizhny Novgorod, 603126, Russian Federation|Research Site, Petrozavodsk, 185019, Russian Federation|Research Site, Saint Petersburg, 191024, Russian Federation|Research Site, Saint Petersburg, 194291, Russian Federation|Research Site, Saint Petersburg, 197341, Russian Federation|Research Site, Saint-Petersburg, 197110, Russian Federation|Research Site, Smolensk, 214015, Russian Federation|Research Site, Smolensk, 214031, Russian Federation|Research Site, St. Petersburg, 197022, Russian Federation|Research Site, St. Petersburg, 197341, Russian Federation|Research Site, Syktyvkar, 167904, Russian Federation|Research Site, Barcelona, 08036, Spain|Research Site, Madrid, 28006, Spain|Research Site, Madrid, 28041, Spain|Research Site, Marbella, 29603, Spain|Research Site, Ourense, 32005, Spain|Research Site, Oviedo, 33011, Spain|Research Site, Vitoria, 01009, Spain|Research Site, Zaragoza, 50009, Spain|Research Site, Lule?, 97180, Sweden|Research Site, Lund, 221 85, Sweden|Research Site, Uppsala, 75185, Sweden|Research Site, Taichung, 40705, Taiwan|Research Site, Tainan, 704, Taiwan|Research Site, Taipei, 10002, Taiwan|Research Site, Taipei, 11217, Taiwan|Research Site, Liverpool, L7 8XP, United Kingdom|Research Site, Newmarket, CB8 7XN, United Kingdom Less <<
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NCT04189757 Mantle Cell Lymphoma PHASE2 ACTIVE_NOT_RECRUITING 2025-06-30 M D Anderson Cancer Center, Ho... More >>uston, Texas, 77030, United States Less <<
NCT04867941 Hepatic Insufficiency PHASE1 COMPLETED 2015-02-02 Research Site, Miami, Florida,... More >> 33136, United States|Research Site, Orlando, Florida, 32809, United States|Research Site, Knoxville, Tennessee, 37920, United States Less <<
NCT04380688 COVID-19 PHASE2 COMPLETED 2020-11-16 Research Site, Anniston, Alaba... More >>ma, 36207, United States|Research Site, Mobile, Alabama, 36604, United States|Research Site, Escondido, California, 92029, United States|Research Site, Fullerton, California, 92835, United States|Research Site, Glendale, California, 91206, United States|Research Site, Newport Beach, California, 92663, United States|Research Site, New Haven, Connecticut, 06519, United States|Research Site, Washington, District of Columbia, 20010, United States|Research Site, Fort Lauderdale, Florida, 33308, United States|Research Site, Jacksonville, Florida, 32207, United States|Research Site, Jacksonville, Florida, 32209, United States|Research Site, Loxahatchee Groves, Florida, 33470, United States|Research Site, Fort Wayne, Indiana, 46804, United States|Research Site, Louisville, Kentucky, 40207, United States|Research Site, Annapolis, Maryland, 21401, United States|Research Site, Baltimore, Maryland, 21287, United States|Research Site, Bethesda, Maryland, 20889, United States|Research Site, Bethesda, Maryland, 20892-1374, United States|Research Site, Silver Spring, Maryland, 20910, United States|Research Site, Hackensack, New Jersey, 07601, United States|Research Site, Albany, New York, 12208, United States|Research Site, Bronx, New York, 10467, United States|Research Site, Buffalo, New York, 14263, United States|Research Site, New York, New York, 10029, United States|Research Site, Philadelphia, Pennsylvania, 19140, United States|Research Site, Nashville, Tennessee, 38120, United States|Research Site, Houston, Texas, 77030, United States|Research Site, Houston, Texas, 77090, United States|Research Site, Tyler, Texas, 75701, United States|Research Site, Richmond, Virginia, 23298, United States|Research Site, Renton, Washington, 98055, United States Less <<
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Protocol

Bio Calculators
Preparing Stock Solutions 1mg 5mg 10mg

1 mM

5 mM

10 mM

2.15mL

0.43mL

0.21mL

10.74mL

2.15mL

1.07mL

21.48mL

4.30mL

2.15mL

Dissolving Methods
Please choose the appropriate dissolution scheme according to your animal administration guide.For the following dissolution schemes, clear stock solution should be prepared according to in vitro experiments, and then cosolvent should be added in turn:

in order to ensure the reliability of the experimental results, the clarified stock solution can be properly preserved according to the storage conditions; The working fluid for in vivo experiment is recommended to be prepared now and used on the same day;

The percentage shown in front of the following solvent refers to the volume ratio of the solvent in the final solution; If precipitation or precipitation occurs in the preparation process, it can be assisted by heating and/or ultrasound.
Protocol 1
Protocol 2

References

 

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