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AST-1306

AST-1306 structure

CAS No:
1050500-29-2
Formula:
C31H26ClFN4O5S
Chemical Name:
AST-1306
Synonyms:
AST-6;N-[4-[[3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl]amino]-6-quinazolinyl]-2-propenamide 4-methylbenzenesulfonate;AST 1306 (p-Toluenesulfonic acid);AST-1306 (p-Toluenesulfonic acid);AST1306 (p-Toluenesulfonic acid);AST-1306 (TsOH);2-Propenamide, N-[4-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]amino]-6-quinazolinyl]-, 4-methylbenzenesulfonate (1:1);AST1306 tosilate
Categories:
Biochemical Engineering > Inhibitors

Description

Allitinib tosylate (AST-1306 TsOH) is a novel irreversible inhibitor of EGFR and ErbB2 with IC50 of 0.5 nM and 3 nM, also effective in mutation EGFR T790M/L858R, more potent to ErbB2-overexpressing cells, 3000-fold selective for ErbB family than other kinases.IC50 value: 0.5/3 nM (EGFR/Erb2)[1]Target: EGFR/Erb2;Mutant EGFR T790M/L858RAllitinib functions as an irreversible inhibitor, most likely through covalent interaction with Cys797 and Cys805 in the catalytic domains of EGFR and ErbB2

AST-1306 Basic Attributes

Molecular Weight：

621.0783432

Exact Mass：

620.129639

DSSTox ID：

DTXSID30648510

Characteristics

PSA：

139

XLogP3：

8.91440

Computed Properties

Molecular Weight:621.1
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:8
Exact Mass:620.1296470
Monoisotopic Mass:620.1296470
Topological Polar Surface Area:139
Heavy Atom Count:43
Complexity:848
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes