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Canertinib dihydrochloride

CAT: 0013-GTR19162718-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19162718-01Size:100 mg
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Description
A potent, irreversible, orally available pan-ErbB inhibitor for EGFR and ErbB2 with IC50 of 7.5 nM and 9.0 nM in autophosphorylation assay; displays no activity to PDGFR, FGFR, InsR, PKC, and CDK1/2/4; suppresses heregulin-stimulated tyrosine phosphorylation of erbB2, erbB3 and erbB4 with IC50 of 5, 14 and 10 nM, respectively, also inhibits expression of pp62c-fos in response to heregulin; shows high in vivo activity against A431 xenografts.Lung Cancer Discontinued.
CAS Number
289499-45-2
Product Name Alternative
Canertinib | CI-1033 dihydrochloride | PD-183805 dihydrochloride | CI1033 dihydrochloride
Purity
>98% (HPLC)
Solubility
10 mM in DMSO
Smiles
C=CC (=O) NC1=C (C=C2C (=C1) C (=NC=N2) NC3=CC (=C (C=C3) F) Cl) OCCCN4CCOCC4.Cl.Cl
Molecular Formula
C24H27Cl3FN5O3
Molecular Weight
558.8603
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
2-Propenamide, N-[4-[ (3-chloro-4-fluorophenyl) amino]-7-[3- (4-morpholinyl) propoxy]-6-quinazolinyl]-, hydrochloride (1:2)

Chemical Information

Canertinib Dihydrochloride

Canertinib Dihydrochloride is the hydrochloride salt of an orally bio-available quinazoline with potential antineoplastic and radiosensitizing activities. Canertinib binds to the intracellular domains of epidermal growth factor receptor tyrosine kinases (ErbB family), irreversibly inhibiting their signal transduction functions and resulting in tumor cell apoptosis and suppression of tumor cell proliferation. This agent also acts as a radiosensitizing agent and displays synergistic activity with other chemotherapeutic agents.

CAS Number289499-45-2
PubChem CID156413
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide;dihydrochloride
Molecular FormulaC24H27Cl3FN5O3
Molecular Weight558.9
Topological Polar Surface Area88.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity671
SMILES
C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4.Cl.Cl
InChI
InChI=1S/C24H25ClFN5O3.2ClH/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16;;/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29);2*1H
InChIKey
JZZFDCXSFTVOJY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Canertinib Dihydrochloride
CAS: 289499-45-2
CID: 156413
Formula: C24H27Cl3FN5O3
MW: 558.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass557.116351
Monoisotopic Mass557.116351
Topological Polar Surface Area88.6 Ų
Heavy Atom Count36
Formal Charge0
Complexity671
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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