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CHEBI:125311 - pyridin-3-ylmethyl {4-[(2-amino-4-fluorophenyl)carbamoyl]benzyl}carbamate

ChEBI IDCHEBI:125311
ChEBI Namepyridin-3-ylmethyl {4-[(2-amino-4-fluorophenyl)carbamoyl]benzyl}carbamate
Stars
DefinitionA member of the class of benzamides that is entinostat in which the hydrogen that is para to the nitrogen of the benzamide moiety has been replaced by a fluorine.
Last Modified2 February 2018
DownloadsMolfile
FormulaC21H19FN4O3
Net Charge0
Average Mass394.406
Monoisotopic Mass394.14412
SMILESNc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C21H19FN4O3/c22-17-7-8-19(18(23)10-17)26-20(27)16-5-3-14(4-6-16)12-25-21(28)29-13-15-2-1-9-24-11-15/h1-11H,12-13,23H2,(H,25,28)(H,26,27)
InChIKeyBXLOOKPAMNLACC-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
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).
ChEBI Ontology
Outgoing Relation(s)
pyridin-3-ylmethyl {4-[(2-amino-4-fluorophenyl)carbamoyl]benzyl}carbamate (CHEBI:125311) has functional parent entinostat (CHEBI:132082)
pyridin-3-ylmethyl {4-[(2-amino-4-fluorophenyl)carbamoyl]benzyl}carbamate (CHEBI:125311) has role EC 3.5.1.98 (histone deacetylase) inhibitor (CHEBI:61115)
pyridin-3-ylmethyl {4-[(2-amino-4-fluorophenyl)carbamoyl]benzyl}carbamate (CHEBI:125311) is a benzamides (CHEBI:22702)
pyridin-3-ylmethyl {4-[(2-amino-4-fluorophenyl)carbamoyl]benzyl}carbamate (CHEBI:125311) is a carbamate ester (CHEBI:23003)
pyridin-3-ylmethyl {4-[(2-amino-4-fluorophenyl)carbamoyl]benzyl}carbamate (CHEBI:125311) is a monofluorobenzenes (CHEBI:83575)
pyridin-3-ylmethyl {4-[(2-amino-4-fluorophenyl)carbamoyl]benzyl}carbamate (CHEBI:125311) is a primary amino compound (CHEBI:50994)
pyridin-3-ylmethyl {4-[(2-amino-4-fluorophenyl)carbamoyl]benzyl}carbamate (CHEBI:125311) is a pyridines (CHEBI:26421)
pyridin-3-ylmethyl {4-[(2-amino-4-fluorophenyl)carbamoyl]benzyl}carbamate (CHEBI:125311) is a substituted aniline (CHEBI:48975)
IUPAC Name 
pyridin-3-ylmethyl {4-[(2-amino-4-fluorophenyl)carbamoyl]benzyl}carbamate
Synonym  Source
LSM-44965LINCS
Manual XrefsDatabases
LSM-36782LINCS
WO2014018979Patent
Registry NumbersSources
Reaxys:26555717Reaxys