Details of the Drug

General Information of Drug (ID: DMS103B)

• Drug Name: PMID28092474-Compound-32s
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 378.4
  Topological Polar Surface Area (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C20H15FN4O3
  IUPAC Name: 4-[[1,3-benzoxazol-2-yl-(5-fluoropyridin-2-yl)amino]methyl]-N-hydroxybenzamide
  Canonical SMILES: C1=CC=C2C(=C1)N=C(O2)N(CC3=CC=C(C=C3)C(=O)NO)C4=NC=C(C=C4)F
  InChI: InChI=1S/C20H15FN4O3/c21-15-9-10-18(22-11-15)25(20-23-16-3-1-2-4-17(16)28-20)12-13-5-7-14(8-6-13)19(26)24-27/h1-11,27H,12H2,(H,24,26)
  InChIKey: CJXJBYDELMRNKR-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 117703493
  TTD ID: D0YC2M

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 6 (HDAC6)	TT5ZKDI	HDAC6_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histone deacetylase 1 (HDAC1)	DTT	HDAC1	1.54E-06	0.66	4.44
Histone deacetylase 6 (HDAC6)	DTT	HDAC6	6.91E-02	0.27	0.79

References

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• [2] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [3] HDAC inhibitors: a 2013-2017 patent survey.Expert Opin Ther Pat. 2018 Apr 19:1-17.
• [4] Protein methyltransferases as a target class for drug discovery. Nat Rev Drug Discov. 2009 Sep;8(9):724-32.
• [5] Hughes B: 2009 FDA drug approvals. Nat Rev Drug Discov. 2010 Feb;9(2):89-92.
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• [7] 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.
• [8] NVP-LAQ824 is a potent novel histone deacetylase inhibitor with significant activity against multiple myeloma. Blood. 2003 Oct 1;102(7):2615-22.
• [9] Emerging therapies for multiple myeloma. Expert Opin Emerg Drugs. 2009 Mar;14(1):99-127.
• [10] Emerging disease-modifying therapies for the treatment of motor neuron disease/amyotropic lateral sclerosis. Expert Opin Emerg Drugs. 2007 May;12(2):229-52.
• [11] 2011 Pipeline of 4SC AG.