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CHEBI:231599 - ITK7

ChEBI IDCHEBI:231599
ChEBI NameITK7
Stars
DefinitionA member of the class of quinazolines that is quinazolin-4(3H)-one substituted by (pyrimidin-2-ylsulfanyl)methyl, prop-1-yn-1-yl, and methyl groups at positions 2, 7, and 8, respectively. It is a potent PARP11 inhibitor (IC50 = 14 nM).
Last Modified19 August 2024
Submitterruixy
DownloadsMolfile
FormulaC17H14N4OS
Net Charge0
Average Mass322.393
Monoisotopic Mass322.08883
SMILESCC#Cc1ccc2c(=O)nc(CSc3ncccn3)nc2c1C
InChIInChI=1S/C17H14N4OS/c1-3-5-12-6-7-13-15(11(12)2)20-14(21-16(13)22)10-23-17-18-8-4-9-19-17/h4,6-9H,10H2,1-2H3,(H,20,21,22)
InChIKeyVRECINGNBPANGK-UHFFFAOYSA-N
Roles Classification
Biological Role:
EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor  An EC 2.4.2.* (pentosyltransferase) inhibitor that interferes with the action of a NAD+ ADP-ribosyltransferase (EC 2.4.2.30).
ChEBI Ontology
Outgoing Relation(s)
ITK7 (CHEBI:231599) has role EC 2.4.2.30 (NAD+ ADP-ribosyltransferase) inhibitor (CHEBI:62913)
ITK7 (CHEBI:231599) is a arylacetylene (CHEBI:51929)
ITK7 (CHEBI:231599) is a organic sulfide (CHEBI:16385)
ITK7 (CHEBI:231599) is a pyrimidines (CHEBI:39447)
ITK7 (CHEBI:231599) is a quinazolines (CHEBI:38530)
IUPAC Name 
8-methyl-7-(prop-1-yn-1-yl)-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4(3H)-one
Synonyms  Source
8-methyl-7-(prop-1-yn-1-yl)-2-((pyrimidin-2-ylthio)methyl)quinazolin-4(3H)-oneChEBI
ITK-7ChEBI
8-methyl-7-prop-1-ynyl-2-(pyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-oneSUBMITTER
ITK 7ChEBI
PARP11 inhibitor ITK7ChEBI
Registry NumbersSources
CAS:2411890-36-1ChEBI
Citations