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CHEBI:233316 - Simurosertib

Default Structure
ChEBI IDCHEBI:233316
ChEBI NameSimurosertib
Stars
DefinitionSimurosertib is an orally bioavailable inhibitor of cell division cycle 7 (cell division cycle 7-related protein kinase; CDC7), with potential antineoplastic activity. Upon administration, simurosertib binds to and inhibits CDC7; this prevents the initiation of DNA replication during mitosis, which causes cell cycle arrest and induces apoptosis. This inhibits cell growth in CDC7-overexpressing tumor cells.
Submitterlbonaobra
DownloadsMolfile
FormulaC17H19N5OS
Net Charge0
Average Mass341.440
Monoisotopic Mass341.13103
SMILES[H][C@@]1(c2nc(=O)c3sc(-c4cnnc4C)cc3n2)CC2CCN1CC2
InChIInChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1
InChIKeyXGVXKJKTISMIOW-ZDUSSCGKSA-N
ChEBI Ontology
Outgoing Relation(s)
Simurosertib (CHEBI:233316) is a organic molecular entity (CHEBI:50860)
Synonyms  Source
1330782-76-7SUBMITTER
2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-oneSUBMITTER
TAK 931SUBMITTER
Registry NumbersSources
CAS:1330782-76-7SUBMITTER