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Dosimertinib (mesylate)

CAT: 0804-HY-142283AS-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-142283AS-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Dosimertinib-d5 (mesylate) is a potent and orally active EGFR inhibitor. Dosimertinib-d5 (mesylate) decreases the expression of p-EGFR and p-ERK protein levels. Dosimertinib-d5 (mesylate) shows antiproliferative and anti-tumor activity. Dosimertinib-d5 (mesylate) has the potential for the research of non-small-cell lung cancer (NSCLC) [1].
CAS Number
2403760-72-3
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
99.44
Solubility
DMSO : 100 mg/mL (ultrasonic; warming; heat to 80°C)
Smiles
CS(=O)(O)=O.[2H]/C([2H])=C\C(NC1=CC(NC2=NC=CC(C3=CN(C4=C3C=CC=C4)C([2H])([2H])[2H])=N2)=C(C=C1N(CCN(C)C)C)OC)=O
Molecular Formula
C29H32D5N7O5S
Molecular Weight
600.74
References & Citations
[1]Meng Y, et al. Discovery of Dosimertinib, a Highly Potent, Selective, and Orally Efficacious Deuterated EGFR Targeting Clinical Candidate for the Treatment of Non-Small-Cell Lung Cancer. J Med Chem. 2021 Jan 28;64 (2) :925-937.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Dosimertinib (mesylate)
CAS Number2403760-72-3
PubChem CID162623669
IUPAC Name3,3-dideuterio-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanesulfonic acid
Molecular FormulaC29H37N7O5S
Molecular Weight600.7
Topological Polar Surface Area150
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count42
Formal Charge0
Complexity845
SMILES
[2H]C(=CC(=O)NC1=CC(=C(C=C1N(C)CCN(C)C)OC)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)C([2H])([2H])[2H])[2H].CS(=O)(=O)O
InChI
InChI=1S/C28H33N7O2.CH4O3S/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;1-5(2,3)4/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);1H3,(H,2,3,4)/i1D2,5D3;
InChIKey
FUKSNUHSJBTCFJ-FYWAFROVSA-N
Chemical Structure
2D Structure
2D structure of Dosimertinib (mesylate)
CAS: 2403760-72-3
CID: 162623669
Formula: C29H37N7O5S
MW: 600.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight600.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass600.28907221
Monoisotopic Mass600.28907221
Topological Polar Surface Area150 Ų
Heavy Atom Count42
Formal Charge0
Complexity845
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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