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Allitinib

CAT: 0013-GTR19175211-03Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0013-GTR19175211-03Size:1 ml x 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Allitinib (AST-1306) is an irreversible, potent inhibitor of EGFR and ErbB2, exhibiting IC50 values of 0.5 nM and 3 nM, respectively. This small molecule is utilized in cancer research, demonstrating antitumor efficacy in both cellular assays and in vivo models of various carcinomas.
CAS Number
897383-62-9
Product Name Alternative
HER1, Epidermal growth factor receptor, EGFRL858R/T790M, EGFR (T790M/L858R), EGFR, ErbB4, ErbB2, ErbB-1, Irreversible, inhibit, Inhibitor, ALS1306, ALS-1306, Allitinib, anti-cancer, ALS 1306, anilino-quinazoline, AST 1306, AST1306, AST-1306
Field of Research
Cardiovascular Research, Signal Transduction
Purity
99.10% (May vary between batches)
Solubility
10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (4.46 mM) ; DMSO:55 mg/mL (122.53 mM)
Smiles
N (C=1C2=C (C=CC (NC (C=C) =O) =C2) N=CN1) C3=CC (Cl) =C (OCC4=CC (F) =CC=C4) C=C3
Molecular Formula
C24H18ClFN4O2
Molecular Weight
448.88
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Allitinib

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-quinazolinyl]-2-propenamide is a member of quinazolines.

CAS Number897383-62-9
PubChem CID24739943
IUPAC NameN-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide
Molecular FormulaC24H18ClFN4O2
Molecular Weight448.9
XLogP5.4
Topological Polar Surface Area76.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity641
SMILES
C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl
InChI
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)
InChIKey
MVZGYPSXNDCANY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Allitinib
CAS: 897383-62-9
CID: 24739943
Formula: C24H18ClFN4O2
MW: 448.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.9
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass448.1102317
Monoisotopic Mass448.1102317
Topological Polar Surface Area76.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity641
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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