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Details

Stereochemistry ACHIRAL
Molecular Formula C24H18ClFN4O2
Molecular Weight 448.877
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALLITINIB

SMILES

FC1=CC(COC2=CC=C(NC3=C4C=C(NC(=O)C=C)C=CC4=NC=N3)C=C2Cl)=CC=C1

InChI

InChIKey=MVZGYPSXNDCANY-UHFFFAOYSA-N
InChI=1S/C24H18ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30)

HIDE SMILES / InChI

Molecular Formula C24H18ClFN4O2
Molecular Weight 448.877
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Description

AST-1306, also known as Allitinib, is an orally active potent, selective, irreversible inhibitor of the HER family of receptor tyrosine kinases. AST-1306 inhibits the enzymatic activities of wild-type epidermal growth factor receptor (EGFR) and ErbB2 as well as EGFR resistant mutant in both cell-free and cell-based systems. AST1306 potently suppressed tumor growth in ErbB2-overexpressing adenocarcinoma xenograft and FVB-2/N(neu) transgenic breast cancer mouse models. Allitinib is in Phase I clinical trial for the treatment of advanced solid tumors. Serious adverse effects detected were: diarrhea, dehydration and hyperbilirubinemia.

Originator

Approval Year

Targets

Primary TargetPharmacologyConditionPotency
0.5 nM [IC50]
3.0 nM [IC50]
0.8 nM [IC50]

Conditions

ConditionModalityTargetsHighest PhaseProduct
Primary
Unknown

PubMed

Sample Use Guides

In Vivo Use Guide
1000 mg three times daily
Route of Administration: Oral
In Vitro Use Guide
The Calu-3 lung adenocarcinoma and BT474 breast cancer cell line, containing high levels of ErbB2, were more sensitive to AST1306, with IC50 values of 0.23 and 0.97 uM/L, respectively.
Substance Class Chemical
Record UNII
CX0M5RO7CY
Record Status Validated (UNII)
Record Version