Details of the Drug

General Information of Drug (ID: DMUBOEX)

• Drug Name: PMID29671355-Compound-23
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 404.4
  Topological Polar Surface Area (xlogp); 1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C22H20N4O4
  IUPAC Name: N-hydroxy-4-[(14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-9-yl)methyl]benzamide
  Canonical SMILES: CN1C(=O)C2CN(C1=O)CC3=C2C4=CC=CC=C4N3CC5=CC=C(C=C5)C(=O)NO
  InChI: InChI=1S/C22H20N4O4/c1-24-21(28)16-11-25(22(24)29)12-18-19(16)15-4-2-3-5-17(15)26(18)10-13-6-8-14(9-7-13)20(27)23-30/h2-9,16,30H,10-12H2,1H3,(H,23,27)
  InChIKey: ZCAIUGLOTHAUQX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118884610
  TTD ID: D00HXJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone deacetylase 1 (HDAC1)	TT6R7JZ	HDAC1_HUMAN	Inhibitor	[1]
Histone deacetylase 11 (HDAC11)	TT8K17W	HDA11_HUMAN	Inhibitor	[1]
Histone deacetylase 2 (HDAC2)	TTSHTOI	HDAC2_HUMAN	Inhibitor	[1]
Histone deacetylase 4 (HDAC4)	TTTQGH8	HDAC4_HUMAN	Inhibitor	[1]
Histone deacetylase 5 (HDAC5)	TTUELN5	HDAC5_HUMAN	Inhibitor	[1]
Histone deacetylase 6 (HDAC6)	TT5ZKDI	HDAC6_HUMAN	Inhibitor	[1]
Histone deacetylase 8 (HDAC8)	TTT6LFV	HDAC8_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histone deacetylase 4 (HDAC4)	DTT	HDAC4	6.31E-01	-0.12	-0.17
Histone deacetylase 1 (HDAC1)	DTT	HDAC1	5.21E-01	0.1	0.23

References

• [1] HDAC inhibitors: a 2013-2017 patent survey.Expert Opin Ther Pat. 2018 Apr 19:1-17.
• [2] Selective class IIa histone deacetylase inhibition via a nonchelating zinc-binding group. Nat Chem Biol. 2013 May;9(5):319-25.
• [3] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [4] Clinical pipeline report, company report or official report of NatureWise Biotech & Medicals.
• [5] A phase I pharmacokinetic and pharmacodynamic study of CHR-3996, an oral class I selective histone deacetylase inhibitor in refractory solid tumors. Clin Cancer Res. 2012 May 1;18(9):2687-94.
• [6] Protein methyltransferases as a target class for drug discovery. Nat Rev Drug Discov. 2009 Sep;8(9):724-32.
• [7] Hughes B: 2009 FDA drug approvals. Nat Rev Drug Discov. 2010 Feb;9(2):89-92.
• [8] Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
• [9] Emerging drugs for the therapy of primary and post essential thrombocythemia, post polycythemia vera myelofibrosis. Expert Opin Emerg Drugs. 2009 Sep;14(3):471-9.
• [10] NVP-LAQ824 is a potent novel histone deacetylase inhibitor with significant activity against multiple myeloma. Blood. 2003 Oct 1;102(7):2615-22.
• [11] Emerging therapies for multiple myeloma. Expert Opin Emerg Drugs. 2009 Mar;14(1):99-127.
• [12] Emerging disease-modifying therapies for the treatment of motor neuron disease/amyotropic lateral sclerosis. Expert Opin Emerg Drugs. 2007 May;12(2):229-52.
• [13] 2011 Pipeline of 4SC AG.