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CHEBI:62878 - XAV939

ChEBI IDCHEBI:62878
ChEBI NameXAV939
Stars
DefinitionA thiopyranopyrimidine in which a 7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine skeleton is substituted at C-4 by a hydroxy group and at C-2 by a para-(trifluoromethyl)phenyl group.
Last Modified25 February 2016
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC14H11F3N2OS
Net Charge0
Average Mass312.316
Monoisotopic Mass312.05442
SMILESOc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
InChIKeyKLGQSVMIPOVQAX-UHFFFAOYSA-N
Roles Classification
Biological Role:
tankyrase inhibitor  Any compound that inhibits the action of tankyrase.
ChEBI Ontology
Outgoing Relation(s)
XAV939 (CHEBI:62878) has role tankyrase inhibitor (CHEBI:62887)
XAV939 (CHEBI:62878) is a (trifluoromethyl)benzenes (CHEBI:83565)
XAV939 (CHEBI:62878) is a thiopyranopyrimidine (CHEBI:62886)
IUPAC Name 
2-(4-(trifluoromethyl)phenyl)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol
Synonym  Source
2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiino[4,3-d]pyrimidin-4-olIUPAC
Manual XrefsDatabases
LSM-5303LINCS
Registry NumbersSources
Reaxys:20421945Reaxys
Citations