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Osimertinib-13C, d3

CAT: 0804-HY-15772S1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-15772S1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Osimertinib-13C, d3 is the deuterium and 13C labeled Osimertinib. Osimertinib (AZD9291) is a covalent, orally active, irreversible, and mutant-selective EGFR inhibitor with an apparent IC50 of 12 nM against L858R and 1 nM against L858R/T790M, respectively.
CAS Number
2254100-49-5
Product Name Alternative
AZD-9291-13C, d3; Mereletinib-13C, d3
UNSPSC
12352005
Target
EGFR
Type
Isotope-Labeled Compounds
Related Pathways
JAK/STAT Signaling; Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Purity
99.14
Solubility
10 mM in DMSO
Smiles
CN1C=C(C2=NC(NC3=C(C=C(C(NC(C=C)=O)=C3)N([13C]([2H])([2H])[2H])CCN(C)C)OC)=NC=C2)C4=CC=CC=C41
Molecular Formula
C27 13CH30D3N7O2
Molecular Weight
503.62
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.|[2]Cross DA, et al. AZD9291, an irreversible EGFR TKI, overcomes T790M-mediated resistance to EGFR inhibitors in lung cancer. Cancer Discov. 2014 Sep;4 (9) :1046-61.; Hirano T, et al. Pharmacological and Structural Characterizations of Naquotinib, a Novel Third
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light, stored under nitrogen)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Osimertinib-13CD3
CAS Number2254100-49-5
PubChem CID165412466
IUPAC NameN-[2-[2-(dimethylamino)ethyl-(trideuterio(113C)methyl)amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
Molecular FormulaC28H33N7O2
Molecular Weight503.6
XLogP3.7
Topological Polar Surface Area87.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count37
Formal Charge0
Complexity752
SMILES
[2H][13C]([2H])([2H])N(CCN(C)C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)C)OC
InChI
InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)/i4+1D3
InChIKey
DUYJMQONPNNFPI-JGWVFYFMSA-N
Chemical Structure
2D Structure
2D structure of Osimertinib-13CD3
CAS: 2254100-49-5
CID: 165412466
Formula: C28H33N7O2
MW: 503.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight503.6
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass503.29175839
Monoisotopic Mass503.29175839
Topological Polar Surface Area87.6 Ų
Heavy Atom Count37
Formal Charge0
Complexity752
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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