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Imatinib Impurity E

CAT: 0804-HY-131275-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-131275-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Imatinib Impurity E is the impurity of Imatinib. Imatinib is an orally bioavailable tyrosine kinases inhibitor that selectively inhibits BCR/ABL, v-Abl, PDGFR and c-kit kinase activity. Imatinib (STI571) works by binding close to the ATP binding site, locking it in a closed or self-inhibited conformation, therefore inhibiting the enzyme activity of the protein semicompetitively[1][2][3][4]. Imatinib also is an inhibitor of SARS-CoV and MERS-CoV[5].
CAS Number
1365802-18-1
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/imatinib-impurity-e.html
Purity
96.05
Solubility
DMSO : 2 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(NC1=CC=C(C)C(NC2=NC=CC(C3=CC=CN=C3)=N2)=C1)C4=CC=C(CN5CCN(CC6=CC=C(C=C6)C(NC7=CC=C(C)C(NC8=NC=CC(C9=CC=CN=C9)=N8)=C7)=O)CC5)C=C4
Molecular Formula
C52H48N12O2
Molecular Weight
873.02
Precautions
H302, H315, H319, H335
References & Citations
[1]Heinrich MC, et al. Inhibition of c-kit receptor tyrosine kinase activity by STI 571, a selective tyrosine kinase inhibitor. Blood. 2000 Aug 1;96 (3) :925-32.|[2]Guida T, et al. Sorafenib inhibits imatinib-resistant KIT and platelet-derived growth factor receptor beta gatekeeper mutants. Clin Cancer Res. 2007 Jun 1;13 (11) :3363-9.|[3]Iqbal N, et al. Imatinib: a breakthrough of targeted therapy in cancer. Chemother Res Pract. 2014;2014:357027.|[4]Okuda K, et al. ARG tyrosine kinase activity is inhibited by STI571.Blood. 2001 Apr 15;97 (8) :2440-8.|[5]Jeanne M Sisk, et al. Coronavirus S Protein-Induced Fusion Is Blocked Prior to Hemifusion by Abl Kinase Inhibitors. J Gen Virol. 2018 May;99 (5) :619-630.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Des(methylpiperazinyl-N-methyl) Imatinib Dimer Impurity
CAS Number1365802-18-1
PubChem CID71315751
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]benzamide
Molecular FormulaC52H48N12O2
Molecular Weight873.0
XLogP7
Topological Polar Surface Area166
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Heavy Atom Count66
Formal Charge0
Complexity1380
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)CC4=CC=C(C=C4)C(=O)NC5=CC(=C(C=C5)C)NC6=NC=CC(=N6)C7=CN=CC=C7)NC8=NC=CC(=N8)C9=CN=CC=C9
InChI
InChI=1S/C52H48N12O2/c1-35-7-17-43(29-47(35)61-51-55-23-19-45(59-51)41-5-3-21-53-31-41)57-49(65)39-13-9-37(10-14-39)33-63-25-27-64(28-26-63)34-38-11-15-40(16-12-38)50(66)58-44-18-8-36(2)48(30-44)62-52-56-24-20-46(60-52)42-6-4-22-54-32-42/h3-24,29-32H,25-28,33-34H2,1-2H3,(H,57,65)(H,58,66)(H,55,59,61)(H,56,60,62)
InChIKey
DZHKYOWYCVBDPW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Des(methylpiperazinyl-N-methyl) Imatinib Dimer Impurity
CAS: 1365802-18-1
CID: 71315751
Formula: C52H48N12O2
MW: 873.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight873.0
XLogP37
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass872.40231882
Monoisotopic Mass872.40231882
Topological Polar Surface Area166 Ų
Heavy Atom Count66
Formal Charge0
Complexity1380
Isotope Atom Count0
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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