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Alflutinib mesylate

CAT: 0931-T7175-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T7175-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2130958-55-1
Target
EGFR
Related Pathways
Angiogenesis, JAK/STAT signaling, Tyrosine Kinase/Adaptors
Purity
0.9981
Bioactivity
Alflutinib mesylate (AST2818 mesylate), is an irreversible tyrosine kinase inhibitor that selectively inhibits EGFR mutations, especially T790M.
Smiles
CS(O)(=O)=O.CN(C)CCN(C)c1nc(OCC(F)(F)F)c(Nc2nccc(n2)-c2cn(C)c3ccccc23)cc1NC(=O)C=C
Molecular Formula
C29H35F3N8O5S
Molecular Weight
664.7
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Alflutinib Mesylate

Alflutinib Mesylate is the mesylate salt form of alflutinib, an orally available selective inhibitor of the epidermal growth factor receptor (EGFR) mutant form T790M, with potential antineoplastic activity. Upon administration, alflutinib specifically binds to and inhibits the tyrosine kinase activity of EGFR T790M, a secondarily acquired resistance mutation. This prevents EGFR T790M-mediated signaling and leads to cell death in EGFR T790M-expressing tumor cells. EGFR, a receptor tyrosine kinase that is mutated in many tumor cell types, plays a key role in tumor cell proliferation and tumor vascularization. Compared to some other EGFR inhibitors, alflutinib may have therapeutic benefits in tumors with T790M-mediated drug resistance.

CAS Number2130958-55-1
PubChem CID134828257
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide;methanesulfonic acid
Molecular FormulaC29H35F3N8O5S
Molecular Weight664.7
Topological Polar Surface Area163
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count11
Heavy Atom Count46
Formal Charge0
Complexity957
SMILES
CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(N=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OCC(F)(F)F.CS(=O)(=O)O
InChI
InChI=1S/C28H31F3N8O2.CH4O3S/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23;1-5(2,3)4/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35);1H3,(H,2,3,4)
InChIKey
WDPGHXINXNBHAS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Alflutinib Mesylate
CAS: 2130958-55-1
CID: 134828257
Formula: C29H35F3N8O5S
MW: 664.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight664.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count11
Exact Mass664.24032191
Monoisotopic Mass664.24032191
Topological Polar Surface Area163 Ų
Heavy Atom Count46
Formal Charge0
Complexity957
Isotope Atom Count0
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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