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Acalabrutinib

CAT: 0572-TRC-A115605-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A115605-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1420477-60-6
Synonyms
4-[8-amino-3-[(2S)-1-(1-oxo-2-butyn-1-yl)-2-pyrrolidinyl]imidazo[1,5-a]pyrazin-1-yl]-N-2-pyridinylbenzamide; ACP 196
Hazard Statement
May cause damage to organs through prolonged or repeated exposure
Purity
>95% (HPLC)
Smiles
CC#CC(=O)N1CCC[C@H]1c2nc(c3ccc(cc3)C(=O)Nc4ccccn4)c5c(N)nccn25
Molecular Formula
C26H23N7O2
Molecular Weight
465.51
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Acalabrutinib

Acalabrutinib is a member of the class of imidazopyrazines that is imidazo[1,5-a]pyrazine substituted by 4-(pyridin-2-ylcarbamoyl)phenyl, (2S)-1-(but-2-ynoyl)pyrrolidin-2-yl, and amino groups at positions 1, 3 and 8, respectively. It is an irreversible second-generation Bruton's tyrosine kinase (BTK) inhibitor that is approved by the FDA for the treatment of adult patients with mantle cell lymphoma (MCL) who have received at least one prior therapy. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a secondary carboxamide, a tertiary carboxamide, a member of benzamides, a member of pyridines, an aromatic amine, an imidazopyrazine, a pyrrolidinecarboxamide and a ynone.

CAS Number1420477-60-6
PubChem CID71226662
IUPAC Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
Molecular FormulaC26H23N7O2
Molecular Weight465.5
XLogP3
Topological Polar Surface Area119
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity845
SMILES
CC#CC(=O)N1CCC[C@H]1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5
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
InChIKey
WDENQIQQYWYTPO-IBGZPJMESA-N
Chemical Structure
2D Structure
2D structure of Acalabrutinib
CAS: 1420477-60-6
CID: 71226662
Formula: C26H23N7O2
MW: 465.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight465.5
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass465.19132300
Monoisotopic Mass465.19132300
Topological Polar Surface Area119 Ų
Heavy Atom Count35
Formal Charge0
Complexity845
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
FA138815-01Acalabrutinib
HY-17600R-01Acalabrutinib (Standard)
AR-A05277-01Acalabrutinib-d4
BUP12133-01Acalabrutinib enantiomer
AR-A08073-01R-Acalabrutinib
HY-W757743Acalabrutinib-d3
JH919586Acalabrutinib Intermediate

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