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Abemaciclib-d8

CAT: 0804-HY-16297AS-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-16297AS-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Abemaciclib-d8 is the deuterium labeled Abemaciclib. Abemaciclib (LY2835219) is a selective CDK4/6 inhibitor with IC50 values of 2 nM and 10 nM for CDK4 and CDK6, respectively.
CAS Number
2088650-53-5
Product Name Alternative
LY2835219-d8
UNSPSC
12352005
Target
CDK
Type
Isotope-Labeled Compounds
Related Pathways
Cell Cycle/DNA Damage
Field of Research
Cancer
Purity
99.96
Solubility
DMSO : 5mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
CC1=NC2=C(C=C(C=C2N1C(C)C)C3=NC(NC4=NC=C(C=C4)CN5C([2H])(C([2H])(N(C([2H])(C5([2H])[2H])[2H])CC)[2H])[2H])=NC=C3F)F
Molecular Formula
C27H24D8F2N8
Molecular Weight
514.64
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Ku BM, et al. The CDK4/6 inhibitor LY2835219 has potent activity in combination with mTOR inhibitor in head and neck squamous cell carcinoma. Oncotarget.?2016 Mar 22;7 (12) :14803-13.|[3]Yadav V, et al. The CDK4/6 inhibitor LY2835219 overcomes PLX4032 resistance resulting from MAPK reactivation and cyclin D1 upregulation. Mol Cancer Ther. 2014 Oct;13 (10) :2253-63.|[4]Gelbert LM, et al. Preclinical characterization of the CDK4/6 inhibitor LY2835219: in-vivo cell cycle-dependent/independent anti-tumor activities alone/in combination with NSC 613327. Invest New Drugs. 2014 Oct;32 (5) :825-37.
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

Abemaciclib-d8
CAS Number2088650-53-5
PubChem CID129010154
IUPAC Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(2,2,3,3,5,5,6,6-octadeuterio-4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
Molecular FormulaC27H32F2N8
Molecular Weight514.6
XLogP3.8
Topological Polar Surface Area75
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity723
SMILES
[2H]C1(C(N(C(C(N1CC)([2H])[2H])([2H])[2H])CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F)([2H])[2H])[2H]
InChI
InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)/i8D2,9D2,10D2,11D2
InChIKey
UZWDCWONPYILKI-JNJBWJDISA-N
Chemical Structure
2D Structure
2D structure of Abemaciclib-d8
CAS: 2088650-53-5
CID: 129010154
Formula: C27H32F2N8
MW: 514.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight514.6
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass514.32201335
Monoisotopic Mass514.32201335
Topological Polar Surface Area75 Ų
Heavy Atom Count37
Formal Charge0
Complexity723
Isotope Atom Count8
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
HY-126534S-01Abemaciclib metabolite M18-d8
HY-129336SAbemaciclib metabolite M20-d8
HY-16297A-01Abemaciclib
HY-W728130-01Abemaciclib-d5
HY-16297-01Abemaciclib (methanesulfonate)
HY-16297AR-01Abemaciclib (Standard)
HY-16297R-01Abemaciclib (methanesulfonate) (Standard)
HY-128669-01Abemaciclib metabolite M2
HY-129336-01Abemaciclib metabolite M20
HY-126534-01Abemaciclib metabolite M18

Alternative Products

CatalogName
TRC-A115456-25MGAbemaciclib-D8
CS-CX-00618Abemaciclib-d8 (piperazine-d8)
TRC-D115452-100MGDesethyl-Abemaciclib-D8
CS-O-62457N-Nitroso N-Desethyl Abemaciclib-d8
FE103812-01Abemaciclib
CS-T-103878Desethyl-Abemaciclib-d8 (piperazine-2,2,3,3,5,5,6,6-d8)

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