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

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ChEBI Name pyridin-3-ylmethyl {4-[(2-amino-4-fluorophenyl)carbamoyl]benzyl}carbamate
ChEBI ID CHEBI:125311
Definition A 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class of benzamides that is entinostat in which the hydrogen that is para to the nitrogen of the benzamide moiety has been replaced by a fluorine.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C21H19FN4O3
Net Charge 0
Average Mass 394.400
Monoisotopic Mass 394.14412
InChI InChI=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)
InChIKey BXLOOKPAMNLACC-UHFFFAOYSA-N
SMILES C(=O)(OCC1=CN=CC=C1)NCC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3N)F
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): 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).
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ChEBI Ontology
Outgoing 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-44965 LINCS
Manual Xrefs Databases
LSM-36782 LINCS
WO2014018979 Patent
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Registry Number Type Source
26555717 Reaxys Registry Number Reaxys
Last Modified
02 February 2018