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CHEBI:231342 - ceralasertib

Default Structure
ChEBI IDCHEBI:231342
ChEBI Nameceralasertib
Stars
DefinitionCeralasertib is an orally available morpholino-pyrimidine-based inhibitor of ataxia telangiectasia and rad3 related (ATR) kinase, with potential antineoplastic activity. Upon oral administration, Ceralasertib selectively inhibits ATR activity by blocking the downstream phosphorylation of the serine/threonine protein kinase CHK1. This prevents ATR-mediated signaling, and results in the inhibition of DNA damage checkpoint activation, disruption of DNA damage repair, and the induction of tumor cell apoptosis.
Submitterdelphine
DownloadsMolfile
FormulaC20H24N6O2S
Net Charge0
Average Mass412.519
Monoisotopic Mass412.16815
SMILESC[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2ccnc3nccc23)n1
InChIInChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1
InChIKeyOHUHVTCQTUDPIJ-JYCIKRDWSA-N
ChEBI Ontology
Outgoing Relation(s)
ceralasertib (CHEBI:231342) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-lambda6-sulfane
Synonyms  Source
AZD 6738SUBMITTER
AZD6738SUBMITTER
Registry NumbersSources
CAS:1352226-88-0SUBMITTER