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CHEBI:78825 - CH5126766

ChEBI IDCHEBI:78825
ChEBI NameCH5126766
Stars
DefinitionA member of the class of coumarins that is 4-methyl-7-[(pyrimidin-2-yl)oxy]coumarin carrying an additional [2-[(methylaminosulfonyl)amino]-3-fluoropyridin-4-yl]methyl substituent at position 3.
Last Modified18 May 2022
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC21H18FN5O5S
Net Charge0
Average Mass471.470
Monoisotopic Mass471.10127
SMILESCNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIInChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)
InChIKeyLMMJFBMMJUMSJS-UHFFFAOYSA-N
Roles Classification
Biological Role:
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of mitogen-activated protein kinase (EC 2.7.11.24).
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
CH5126766 (CHEBI:78825) has role antineoplastic agent (CHEBI:35610)
CH5126766 (CHEBI:78825) has role EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor (CHEBI:79091)
CH5126766 (CHEBI:78825) is a aryloxypyrimidine (CHEBI:48535)
CH5126766 (CHEBI:78825) is a coumarins (CHEBI:23403)
CH5126766 (CHEBI:78825) is a organofluorine compound (CHEBI:37143)
CH5126766 (CHEBI:78825) is a pyridines (CHEBI:26421)
CH5126766 (CHEBI:78825) is a sulfamides (CHEBI:51871)
IUPAC Name 
3-[[2-[(methylaminosulfonyl)amino]-3-fluoropyridin-4-yl]methyl]-4-methyl-7-[(pyrimidin-2-yl)oxy]-2H-1-benzopyran-2-one
Synonym  Source
RO5126766ChEBI
Registry NumbersSources
Reaxys:18297991Reaxys
Citations