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CHEBI:189662 - XL413

Default Structure
ChEBI IDCHEBI:189662
ChEBI NameXL413
Stars
DefinitionA benzofuropyrimidine that is 3,4-dihydro[1]benzofuro[3,2-d]pyrimidine substituted by (2S)-pyrrolidin-2-yl, oxo and chloro groups at positions 2, 4, and 8, respectively. It is a potent ATP competitive inhibitor of Cdc7 kinase (IC50 = 3.4 nM) and exhibits anticancer properties.
Last Modified7 February 2022
Submitterjinyangd
DownloadsMolfile
FormulaC14H12ClN3O2
Net Charge0
Average Mass289.722
Monoisotopic Mass289.06180
SMILES[H][C@@]1(c2nc(=O)c3oc4ccc(Cl)cc4c3n2)CCCN1
InChIInChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1
InChIKeyJJWLXRKVUJDJKG-VIFPVBQESA-N
Wikipedia
Roles Classification
Biological Role:
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of non-specific serine/threonine protein kinase (EC 2.7.11.1), a kinase enzyme involved in phosphorylation of hydroxy group of serine or threonine.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
XL413 (CHEBI:189662) has role antineoplastic agent (CHEBI:35610)
XL413 (CHEBI:189662) has role EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor (CHEBI:50925)
XL413 (CHEBI:189662) is a benzofuropyrimidine (CHEBI:189664)
XL413 (CHEBI:189662) is a organochlorine compound (CHEBI:36683)
XL413 (CHEBI:189662) is a pyrrolidines (CHEBI:38260)
IUPAC Name 
8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one
Synonyms  Source
BMS 863233ChEBI
BMS-863233ChemIDplus
BMS863233ChEBI
XL 413ChEBI
XL-413ChEBI
Manual XrefsDatabases
0SXPDBeChem
28508270ChemSpider
DB12357DrugBank
XL-413Wikipedia
Registry NumbersSources
CAS:1169558-38-6ChemIDplus
Citations