Dacomitinib monohydrateProduct ingredient for Dacomitinib
- Name
- Dacomitinib monohydrate
- Drug Entry
- Dacomitinib
Dacomitinib, designed as (2E)-N-16-4-(piperidin-1-yl) but-2-enamide, is an oral highly selective quinazalone part of the second-generation tyrosine kinase inhibitors which are characterized by the irreversible binding at the ATP domain of the epidermal growth factor receptor family kinase domains.2
Dacomitinib was developed by Pfizer Inc and approved by the FDA on September 27, 2018.14 Some evidence in the literature suggests the therapeutic potential of dacomitinib in the epithelial ovarian cancer model1, although further investigations are needed.
- Accession Number
- DBSALT002510
- Structure
- Synonyms
- Dacomitinib hydrate
- External IDs
- PF-00299804-03
- UNII
- 5092U85G58
- CAS Number
- 1042385-75-0
- Weight
- Average: 487.96
Monoisotopic: 487.1786456 - Chemical Formula
- C24H27ClFN5O3
- InChI Key
- BSPLGGCPNTZPIH-IPZCTEOASA-N
- InChI
- InChI=1S/C24H25ClFN5O2.H2O/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31;/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29);1H2/b6-5+;
- IUPAC Name
- (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide hydrate
- SMILES
- O.COC1=C(NC(=O)\C=C\CN2CCCCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1
- External Links
- ChemSpider
- 25991414
- ChEMBL
- CHEMBL2105719
- Predicted Properties
Property Value Source Water Solubility 0.00874 mg/mL ALOGPS logP 4.88 ALOGPS logP 4.71 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 12.5 Chemaxon pKa (Strongest Basic) 8.55 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 79.38 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 129.91 m3·mol-1 Chemaxon Polarizability 49.06 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon