Canertinib dihydrochlorideProduct ingredient for Canertinib

Name
Canertinib dihydrochloride
Drug Entry
Canertinib

Canertinib is a pan-erbB tyrosine kinase inhibitor which work against esophageal squamous cell carcinoma in vitro and in vivo. Canertinib treatment significantly affects tumour metabolism, proliferation and hypoxia as determined by PET.

Accession Number
DBSALT002500
Structure
Thumb
Synonyms
Canertinib HCl / Canertinib hydrochloride
External IDs
CI-1033 / PD-0183805
UNII
ICJ93X8X90
CAS Number
289499-45-2
Weight
Average: 558.86
Monoisotopic: 557.116351
Chemical Formula
C24H27Cl3FN5O3
InChI Key
JZZFDCXSFTVOJY-UHFFFAOYSA-N
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
IUPAC Name
N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide dihydrochloride
SMILES
Cl.Cl.FC1=C(Cl)C=C(NC2=C3C=C(NC(=O)C=C)C(OCCCN4CCOCC4)=CC3=NC=N2)C=C1
ChemSpider
137740
ChEMBL
CHEMBL545315
Predicted Properties
PropertyValueSource
Water Solubility0.0155 mg/mLALOGPS
logP4.09ALOGPS
logP3.9ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)12.54ChemAxon
pKa (Strongest Basic)6.87ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area88.61 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity130.55 m3·mol-1ChemAxon
Polarizability50.57 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon