Molecular Identity
Entinostat
pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID: 4261
Entinostat is a member of the class of benzamides resulting from the formal condensation of the carboxy group of the pyridin-3-ylmethyl carbamate derivative of p-(aminomethyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an inhibitor of histone deacetylase isoform 1 (HDAC1) and isoform 3 (HDAC3). It has a role as an antineoplastic agent, an EC 3.5.1.98 (histone deacetylase) inhibitor and an apoptosis inducer. It is a member of benzamides, a carbamate ester, a member of pyridines, a substituted aniline and a primary amino compound. It is functionally related to a 1,2-phenylenediamine.
2D Structure
Properties
C21H20N4O3
Molecular Formula
376.40
Molecular Weight
g/mol
376.1535
Exact Mass
Da
2
XLogP
Drug-like (Lipinski: < 5)
106
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
5
H-Bond Acceptors
508
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Entinostat209783-80-2ms-275SNDX-275MS 275MS-27-275SNDX 275MS 27-275entinostatum1ZNY4FKK9HBAY 86-5274Carbamic acid, N-[[4-[[(2-aminophenyl)amino]carbonyl]phenyl]methyl]-, 3-pyridinylmethyl esterN-(2-aminophenyl)-4-(N-(pyridin-3-ylmethoxycarbonyl)aminomethyl)benzamidepyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamateNSC706995
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Entinostat
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