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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:
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.
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).
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