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.
Prostate72 (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.
Neuroscience169 (1): 370-7. [PMID:20451583]