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Entinostat

CAT: 0926-FE15194-03Size: 5000 mgDry Ice: NoHazardous: No
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CAT#:0926-FE15194-03Size:5000 mg
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CAS Number
209783-80-2
Synonyms
N-[[4-[[ (2-Aminophenyl) amino]carbonyl]phenyl]methyl]carbamic acid 3-pyridinylmethyl ester; MS 27-275; MS 275
MDL Number
MFCD08272435
Smiles
C1=CC=C (C (=C1) N) NC (=O) C2=CC=C (C=C2) CNC (=O) OCC3=CN=CC=C3
Molecular Formula
C21H20N4O3
Controlled
No

Chemical Information

Entinostat

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.

CAS Number209783-80-2
PubChem CID4261
IUPAC Namepyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
Molecular FormulaC21H20N4O3
Molecular Weight376.4
XLogP2
Topological Polar Surface Area106
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity508
SMILES
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3
InChI
InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
InChIKey
INVTYAOGFAGBOE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Entinostat
CAS: 209783-80-2
CID: 4261
Formula: C21H20N4O3
MW: 376.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight376.4
XLogP32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass376.15354051
Monoisotopic Mass376.15354051
Topological Polar Surface Area106 Ų
Heavy Atom Count28
Formal Charge0
Complexity508
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS6014127-01Entinostat
HY-12163S-01Entinostat-d4
27011MS-275 (Entinostat)
C07474-10mgEntinostat (MS-275)
SD1083-25mgEntinostat (HDAC inhibitor)

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