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Acalabrutinib-d4

CAT: 0804-HY-17600S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-17600S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Acalabrutinib-d4 (ACP-196-d4) is a deuterium labeled Acalabrutinib. Acalabrutinib (ACP-196) is an orally active, irreversible, and highly selective second-generation BTK inhibitor[1]. Acalabrutinib-d4 is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.
CAS Number
2699608-18-7
Product Name Alternative
ACP-196-d4
UNSPSC
12352005
Target
Btk
Type
Isotope-Labeled Compounds
Related Pathways
Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Purity
99.50
Solubility
10 mM in DMSO|DMSO : 250mg/mL (ultrasonic)
Smiles
O=C(NC1=NC([2H])=C([2H])C([2H])=C1[2H])C2=CC=C(C3=C4C(N)=NC=CN4C([C@H]5N(C(C#CC)=O)CCC5)=N3)C=C2
Molecular Formula
C26H19D4N7O2
Molecular Weight
469.53
References & Citations
[1]Wu J, et al. Acalabrutinib (ACP-196) : a selective second-generation BTK inhibitor. J Hematol Oncol. 2016 Mar 9;9:21
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Acalabrutinib-D4
CAS Number2699608-18-7
PubChem CID131708768
IUPAC Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3,4,5,6-tetradeuterio-2-pyridinyl)benzamide
Molecular FormulaC26H23N7O2
Molecular Weight469.5
XLogP3
Topological Polar Surface Area119
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity845
SMILES
[2H]C1=C(C(=NC(=C1[2H])NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)[C@@H]5CCCN5C(=O)C#CC)N)[2H])[2H]
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/i3D,4D,8D,13D
InChIKey
WDENQIQQYWYTPO-FJSIYNKGSA-N
Chemical Structure
2D Structure
2D structure of Acalabrutinib-D4
CAS: 2699608-18-7
CID: 131708768
Formula: C26H23N7O2
MW: 469.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.5
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass469.21642999
Monoisotopic Mass469.21642999
Topological Polar Surface Area119 Ų
Heavy Atom Count35
Formal Charge0
Complexity845
Isotope Atom Count4
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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