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Substance Name: Dacomitinib [USAN:INN]
RN: 1042385-75-0
UNII: 5092U85G58
InChIKey: BSPLGGCPNTZPIH-IPZCTEOASA-N

Note

  • A pan-ERBB inhibitor.

    NCI: An orally bioavailable, highly selective, second-generation small-molecule inhibitor of the pan-epidermal growth factor receptor (EGFR) family of tyrosine kinases (ErbB family) with potential antineoplastic activity. Dacomitinib specifically and irreversibly binds to and inhibits human EGFR subtypes, resulting in inhibition of proliferation and induction of apoptosis in EGFR-expressing tumor cells. EGFRs play major roles in tumor cell proliferation and tumor vascularization, and are often overexpressed or mutated in various tumor cell types. (NCI Thesaurus)

Molecular Formula

  • C24-H25-Cl-F-N5-O2.H2-O

Molecular Weight

  • 487.9603
 

Classification Code

  • Antineoplastic
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Names and Synonyms

Name of Substance

  • Dacomitinib [USAN:INN]

Synonyms

  • (2E)-N-(4-(3-Chloro-4-fluorophenyl)amino)7-methoxyquinazolin-6-yl)4-(piperidin-1-yl)but-2-enamide monohydrate
  • 2-Butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-methoxy-6-quinazolinyl)-4-(1- piperidinyl)-, hydrate (1:1), (2E)-
  • Dacomitinib
  • Dacomitinib monohydrate
  • PF-00299804-03
  • UNII-5092U85G58

Systematic Name

  • 2-Butenamide, N-(4-((3-chloro-4-fluorophenyl)amino)-7-methoxy-6-quinazolinyl)-4-(1-piperidinyl)-, hydrate (1:1), (2E)-

Registry Numbers

CAS Registry Number

  • 1042385-75-0

FDA UNII

  • 5092U85G58

System Generated Number

  • 1042385750

Molecular Formulas

Molecular Formula

  • C24-H25-Cl-F-N5-O2.H2-O

Molecular Formula Fragments

  • C24-H25-Cl-F-N5-O2
  • COMPONENT
  • H2-O

Structure Descriptors

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+;

InChIKey

BSPLGGCPNTZPIH-IPZCTEOASA-N

Smiles

COc1cc2c(cc1NC(=O)/C=C/CN3CCCCC3)c(ncn2)Nc4ccc(c(c4)Cl)F.O