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CHEBI:95077 - GSK-J4

Default Structure
ChEBI IDCHEBI:95077
ChEBI NameGSK-J4
Stars
DefinitionA member of the class of aminopyrimidines that is pyrimidine substituted by pyridin-2-yl, 3-ethoxy-3-oxopropylamino, and 1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl groups at positions 2, 4, and 6, respectively. It is an inhibitor of the histone demethylase JMJD3/UTX.
Last Modified4 February 2025
DownloadsMolfile
FormulaC24H27N5O2
Net Charge0
Average Mass417.513
Monoisotopic Mass417.21648
SMILESCCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIInChI=1S/C24H27N5O2/c1-2-31-23(30)10-14-26-21-17-22(28-24(27-21)20-9-5-6-13-25-20)29-15-11-18-7-3-4-8-19(18)12-16-29/h3-9,13,17H,2,10-12,14-16H2,1H3,(H,26,27,28)
InChIKeyWBKCKEHGXNWYMO-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
EC 1.14.11.68 ([histone H3]-trimethyl-L-lysine(27) demethylase) inhibitor  An EC 1.14.11.* (oxidoreductase acting on paired donors, 2-oxoglutarate as one donor, incorporating 1 atom each of oxygen into both donors) inhibitor that interferes with the action of [histone H3]-trimethyl-L-lysine27 demethylase (EC 1.14.11.68).
ferroptosis inducer  Any substance that induces or promotes ferroptosis (a type of programmed cell death dependent on iron and characterized by the accumulation of lipid peroxides) in organisms.
Applications:
prodrug  A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug.
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
GSK-J4 (CHEBI:95077) has functional parent GSK-J1 (CHEBI:131152)
GSK-J4 (CHEBI:95077) has role antineoplastic agent (CHEBI:35610)
GSK-J4 (CHEBI:95077) has role EC 1.14.11.68 ([histone H3]-trimethyl-L-lysine27 demethylase) inhibitor (CHEBI:233404)
GSK-J4 (CHEBI:95077) has role ferroptosis inducer (CHEBI:173085)
GSK-J4 (CHEBI:95077) has role prodrug (CHEBI:50266)
GSK-J4 (CHEBI:95077) is a aminopyrimidine (CHEBI:38338)
GSK-J4 (CHEBI:95077) is a benzazepine (CHEBI:35676)
GSK-J4 (CHEBI:95077) is a ethyl ester (CHEBI:23990)
GSK-J4 (CHEBI:95077) is a pyridines (CHEBI:26421)
GSK-J4 (CHEBI:95077) is a secondary amino compound (CHEBI:50995)
GSK-J4 (CHEBI:95077) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
ethyl N-[2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)pyrimidin-4-yl]-β-alaninate
Synonyms  Source
3-[[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]amino]propanoic acid ethyl esterChEBI
ethyl 3-((2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)pyrimidin-4-yl)amino)propanoateChEBI
GSK J4ChEBI
GSKJ4ChEBI
Manual XrefsDatabases
HMDB0252948HMDB
LSM-6328LINCS
Registry NumbersSources
CAS:1373423-53-0ChEBI
Citations