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
Structure for Canertinib dihydrochloride (DBSALT002500)
- 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
- External Links
- ChemSpider
- 137740
- ChEMBL
- CHEMBL545315
- Predicted Properties
Property Value Source Water Solubility 0.0155 mg/mL ALOGPS logP 4.09 ALOGPS logP 3.9 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 12.54 Chemaxon pKa (Strongest Basic) 6.87 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 88.61 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 130.55 m3·mol-1 Chemaxon Polarizability 50.57 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon