Details of the Drug

General Information of Drug (ID: DMNKABH)

• Drug Name: PMID29671355-Compound-11
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 462.5
  Logarithm of the Partition Coefficient (xlogp); 2
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C24H26N6O4
  IUPAC Name: N-hydroxy-2-[[1-[(4-methoxyphenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
  Canonical SMILES: COC1=CC=C(C=C1)NC(=O)N2CCC(CC2)(C3=CC=CC=C3)NC4=NC=C(C=N4)C(=O)NO
  InChI: InChI=1S/C24H26N6O4/c1-34-20-9-7-19(8-10-20)27-23(32)30-13-11-24(12-14-30,18-5-3-2-4-6-18)28-22-25-15-17(16-26-22)21(31)29-33/h2-10,15-16,33H,11-14H2,1H3,(H,27,32)(H,29,31)(H,25,26,28)
  InChIKey: LFKIEMRCUDLUJN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118005782
  ChEBI ID: CHEMBL3916257
  TTD ID: D0EH2K
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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 2 (HDAC2)	TTSHTOI	HDAC2_HUMAN	Inhibitor	[1]
Histone deacetylase 3 (HDAC3)	TT4YWTO	HDAC3_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] HDAC inhibitors: a 2013-2017 patent survey.Expert Opin Ther Pat. 2018 Apr 19:1-17.