Details of the Drug

General Information of Drug (ID: DMV9BQN)

• Drug Name: PMID28092474-Compound-32o
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 341.34
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C17H16FN5O2
  IUPAC Name: 4-[[(5-fluoropyridin-2-yl)-(1-methylpyrazol-3-yl)amino]methyl]-N-hydroxybenzamide
  Canonical SMILES: CN1C=CC(=N1)N(CC2=CC=C(C=C2)C(=O)NO)C3=NC=C(C=C3)F
  InChI: InChI=1S/C17H16FN5O2/c1-22-9-8-16(20-22)23(15-7-6-14(18)10-19-15)11-12-2-4-13(5-3-12)17(24)21-25/h2-10,25H,11H2,1H3,(H,21,24)
  InChIKey: YBRKYFUMBLZQCO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 86282321
  TTD ID: D06IIL

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

• [1] Novel histone deacetylase 6 (HDAC6) selective inhibitors: a patent evaluation (WO2014181137).Expert Opin Ther Pat. 2017 Mar;27(3):229-236.