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Acalabrutinib

CAS No.:
1420477-60-6
Catalog Number:
AG001HMC
Molecular Formula:
C26H23N7O2
Molecular Weight:
465.5065
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥95%
1 week
United States
$91
- +
5mg
99%
1 week
United States
$126
- +
10mg
99%
1 week
United States
$154
- +
50mg
99%
1 week
United States
$237
- +
100mg
99%
1 week
United States
$321
- +
200mg
99%
1 week
United States
$460
- +
Product Description
Catalog Number:
AG001HMC
Chemical Name:
Acalabrutinib
CAS Number:
1420477-60-6
Molecular Formula:
C26H23N7O2
Molecular Weight:
465.5065
MDL Number:
MFCD29472294
IUPAC Name:
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
InChI:
InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1
InChI Key:
WDENQIQQYWYTPO-IBGZPJMESA-N
SMILES:
CC#CC(=O)N1CCC[C@H]1c1nc(c2n1ccnc2N)c1ccc(cc1)C(=O)Nc1ccccn1
UNII:
I42748ELQW
Properties
Complexity:
845  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
465.191g/mol
Formal Charge:
0
Heavy Atom Count:
35  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
465.517g/mol
Monoisotopic Mass:
465.191g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3  
Literature
Title Journal
Mantle Cell Lymphoma. Journal of clinical oncology : official journal of the American Society of Clinical Oncology 20160410
Acalabrutinib (ACP-196) in Relapsed Chronic Lymphocytic Leukemia. The New England journal of medicine 20160128
Acalabrutinib (ACP-196): a selective second-generation BTK inhibitor. Journal of hematology & oncology 20160101
Properties