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CHEBI:95078 - methylstat

ChEBI IDCHEBI:95078
ChEBI Namemethylstat
Stars
DefinitionA member of the class of naphthalenes that is naphthalene substituted by a {[(4-{[(4-{hydroxy[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}butyl)amino]methyl}benzyl)oxy]carbonyl}amino group at position 1. It is an inhibitor of the Jumonji C domain-containing histone trimethyl demethylases.
Last Modified18 July 2024
DownloadsMolfile
FormulaC28H31N3O6
Net Charge0
Average Mass505.571
Monoisotopic Mass505.22129
SMILESCOC(=O)/C=C/C(=O)N(O)CCCCNCc1ccc(COC(=O)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C28H31N3O6/c1-36-27(33)16-15-26(32)31(35)18-5-4-17-29-19-21-11-13-22(14-12-21)20-37-28(34)30-25-10-6-8-23-7-2-3-9-24(23)25/h2-3,6-16,29,35H,4-5,17-20H2,1H3,(H,30,34)/b16-15+
InChIKeyMUJOCHRZXRZONW-FOCLMDBBSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
methylstat (CHEBI:95078) has role antineoplastic agent (CHEBI:35610)
methylstat (CHEBI:95078) has role apoptosis inducer (CHEBI:68495)
methylstat (CHEBI:95078) is a benzenes (CHEBI:22712)
methylstat (CHEBI:95078) is a carbamate ester (CHEBI:23003)
methylstat (CHEBI:95078) is a enamide (CHEBI:51751)
methylstat (CHEBI:95078) is a enoate ester (CHEBI:51702)
methylstat (CHEBI:95078) is a hydroxamic acid (CHEBI:24650)
methylstat (CHEBI:95078) is a methyl ester (CHEBI:25248)
methylstat (CHEBI:95078) is a naphthalenes (CHEBI:25477)
methylstat (CHEBI:95078) is a secondary amino compound (CHEBI:50995)
IUPAC Name 
methyl (2E)-4-(hydroxy{4-[(4-{[(naphthalen-1-ylcarbamoyl)oxy]methyl}benzyl)amino]butyl}amino)-4-oxobut-2-enoate
Synonym  Source
(2E)-4-[hydroxy[4-[[[4-[[[(1-naphthalenylamino)carbonyl]oxy]methyl]phenyl]methyl]amino]butyl]amino]-4-oxo-2-butenoic acid methyl esterChEBI
Manual XrefsDatabases
LSM-43292LINCS
Registry NumbersSources
CAS:1310877-95-2ChEBI
Citations