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Naquotinib mesylate 5mg

CAT: 0628-A20762-5Size: 5 mgDry Ice: NoHazardous: No
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CAS Number
1448237-05-5

Chemical Information

Naquotinib Mesylate

Naquotinib Mesylate is the mesylate salt form of naquotinib, an orally available, irreversible, third-generation, mutant-selective, epidermal growth factor receptor (EGFR) inhibitor, with potential antineoplastic activity. Upon oral administration, naquotinib covalently binds to and inhibits the activity of mutant forms of EGFR, including the T790M EGFR mutant, thereby preventing EGFR-mediated signaling. This may both induce cell death and inhibit tumor growth in EGFR-overexpressing tumor cells. EGFR, a receptor tyrosine kinase mutated in many tumor cell types, plays a key role in tumor cell proliferation and tumor vascularization. Naquotinib preferentially inhibits mutated forms of EGFR including T790M, a secondarily acquired resistance mutation, and may have therapeutic benefits in tumors with T790M-mediated resistance when compared to other EGFR tyrosine kinase inhibitors. As this agent is selective towards mutant forms of EGFR, its toxicity profile may be reduced as compared to non-selective EGFR inhibitors which also inhibit wild-type EGFR.

CAS Number1448237-05-5
PubChem CID92135932
IUPAC Name6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazine-2-carboxamide;methanesulfonic acid
Molecular FormulaC31H46N8O6S
Molecular Weight658.8
Topological Polar Surface Area183
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count46
Formal Charge0
Complexity976
SMILES
CCC1=C(N=C(C(=N1)C(=O)N)NC2=CC=C(C=C2)N3CCC(CC3)N4CCN(CC4)C)O[C@@H]5CCN(C5)C(=O)C=C.CS(=O)(=O)O
InChI
InChI=1S/C30H42N8O3.CH4O3S/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37;1-5(2,3)4/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34);1H3,(H,2,3,4)/t24-;/m1./s1
InChIKey
ALDUQYYVQWGTMR-GJFSDDNBSA-N
Chemical Structure
2D Structure
2D structure of Naquotinib Mesylate
CAS: 1448237-05-5
CID: 92135932
Formula: C31H46N8O6S
MW: 658.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight658.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass658.32610239
Monoisotopic Mass658.32610239
Topological Polar Surface Area183 Ų
Heavy Atom Count46
Formal Charge0
Complexity976
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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