Ligand id: 7007

Name: entinostat

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 106.34
Molecular weight 376.15
XLogP 3.36
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Bradner JE, West N, Grachan ML, Greenberg EF, Haggarty SJ, Warnow T, Mazitschek R. (2010)
Chemical phylogenetics of histone deacetylases.
Nat. Chem. Biol., 6 (3): 238-243. [PMID:20139990]
2. Cantley MD, Bartold PM, Marino V, Fairlie DP, Le GT, Lucke AJ, Haynes DR. (2011)
Histone deacetylase inhibitors and periodontal bone loss.
J. Periodont. Res., 46 (6): 697-703. [PMID:21745207]
3. Dear AE. (2016)
Epigenetic Modulators and the New Immunotherapies.
N. Engl. J. Med., 374 (7): 684-6. [PMID:26886527]
4. Hu E, Dul E, Sung CM, Chen Z, Kirkpatrick R, Zhang GF, Johanson K, Liu R, Lago A, Hofmann G et al.. (2003)
Identification of novel isoform-selective inhibitors within class I histone deacetylases.
J. Pharmacol. Exp. Ther., 307 (2): 720-8. [PMID:12975486]
5. Khan N, Jeffers M, Kumar S, Hackett C, Boldog F, Khramtsov N, Qian X, Mills E, Berghs SC, Carey N et al.. (2008)
Determination of the class and isoform selectivity of small-molecule histone deacetylase inhibitors.
Biochem. J., 409 (2): 581-9. [PMID:17868033]
6. Lin HS, Hu CY, Chan HY, Liew YY, Huang HP, Lepescheux L, Bastianelli E, Baron R, Rawadi G, ClĂ©ment-Lacroix P. (2007)
Anti-rheumatic activities of histone deacetylase (HDAC) inhibitors in vivo in collagen-induced arthritis in rodents.
Br. J. Pharmacol., 150 (7): 862-72. [PMID:17325656]
7. Zhang ZY, Schluesener HJ. (2012)
HDAC inhibitor MS-275 attenuates the inflammatory reaction in rat experimental autoimmune prostatitis.
Prostate, 72 (1): 90-9. [PMID:21538420]
8. Zhang ZY, Zhang Z, Schluesener HJ. (2010)
MS-275, an histone deacetylase inhibitor, reduces the inflammatory reaction in rat experimental autoimmune neuritis.
Neuroscience, 169 (1): 370-7. [PMID:20451583]