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CHEBI:197437 - mocetinostat

ChEBI IDCHEBI:197437
ChEBI Namemocetinostat
Stars
DefinitionA benzamide obtained by formal condensation of the carboxy group of 4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an orally active and isotype-selective HDAC inhibitor which exhibits antitumour activity (IC50 = 0.15, 0.29, 1.66 and 0.59 μM for HDAC1, HDAC2, HDAC3 and HDAC11).
Secondary ChEBI IDCHEBI:94525
Last Modified13 October 2023
Submitterjonmuyskens
DownloadsMolfile
FormulaC23H20N6O
Net Charge0
Average Mass396.454
Monoisotopic Mass396.16986
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
InChIKeyHRNLUBSXIHFDHP-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
autophagy inducer  Any compound that induces the process of autophagy (the self-digestion of one or more components of a cell through the action of enzymes originating within the same cell).
EC 3.5.1.98 (histone deacetylase) inhibitor  An EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitor that interferes with the function of histone deacetylase (EC 3.5.1.98).
hepatotoxic agent  A role played by a chemical compound exhibiting itself through the ability to induce damage to the liver in animals.
Applications:
cardioprotective agent  Any protective agent that is able to prevent damage to the heart.
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
mocetinostat (CHEBI:197437) has role antineoplastic agent (CHEBI:35610)
mocetinostat (CHEBI:197437) has role apoptosis inducer (CHEBI:68495)
mocetinostat (CHEBI:197437) has role autophagy inducer (CHEBI:138880)
mocetinostat (CHEBI:197437) has role cardioprotective agent (CHEBI:77307)
mocetinostat (CHEBI:197437) has role EC 3.5.1.98 (histone deacetylase) inhibitor (CHEBI:61115)
mocetinostat (CHEBI:197437) has role hepatotoxic agent (CHEBI:50908)
mocetinostat (CHEBI:197437) is a aminopyrimidine (CHEBI:38338)
mocetinostat (CHEBI:197437) is a benzamides (CHEBI:22702)
mocetinostat (CHEBI:197437) is a pyridines (CHEBI:26421)
mocetinostat (CHEBI:197437) is a secondary amino compound (CHEBI:50995)
mocetinostat (CHEBI:197437) is a secondary carboxamide (CHEBI:140325)
mocetinostat (CHEBI:197437) is a substituted aniline (CHEBI:48975)
IUPAC Name 
N-(2-aminophenyl)-4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzamide
INNs  Source
mocetinostatWHO MedNet
mocetinostatWHO MedNet
mocetinostatumWHO MedNet
mocétinostatWHO MedNet
Synonyms  Source
MGCD0103DrugBank
N-(2-aminophenyl)-4-[[[4-(3-pyridinyl)-2-pyrimidinyl]amino]methyl]benzamideChEBI
MGCD-0103DrugBank
MGCD 0103ChEBI
MG 0103ChEBI
Manual XrefsDatabases
LSM-5344LINCS
DB11830DrugBank
HMDB0254820HMDB
MocetinostatWikipedia
D09641KEGG DRUG
Registry NumbersSources
CAS:726169-73-9SUBMITTER
Citations