CHEBI:78825 - CH5126766

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ChEBI Name CH5126766
ChEBI ID CHEBI:78825
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Margaret Duesbury
Supplier Information
Download Molfile XML SDF
Formula C21H18FN5O5S
Net Charge 0
Average Mass 471.46200
Monoisotopic Mass 471.10127
InChI InChI=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)
InChIKey LMMJFBMMJUMSJS-UHFFFAOYSA-N
SMILES CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
Roles Classification
Biological Role(s): 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(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
RO5126766 ChEBI
Registry Number Type Source
18297991 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
22761467 PubMed citation Europe PMC
23667175 PubMed citation Europe PMC
23860959 PubMed citation Europe PMC
24041012 PubMed citation Europe PMC
24746704 PubMed citation SUBMITTER
Last Modified
18 May 2022