Details of the Drug

General Information of Drug (ID: DM5LYKR)

Drug Name	PMID29671355-Compound-45a
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	337.3
	Topological Polar Surface Area (xlogp)	2.7
	Rotatable Bond Count (rotbonds)	4
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	5
Chemical Identifiers	Formula C19H16FN3O2 IUPAC Name 2-(2-fluorophenyl)-N-hydroxy-2-[4-(2-methylpyrimidin-5-yl)phenyl]acetamide Canonical SMILES CC1=NC=C(C=N1)C2=CC=C(C=C2)C(C3=CC=CC=C3F)C(=O)NO InChI InChI=1S/C19H16FN3O2/c1-12-21-10-15(11-22-12)13-6-8-14(9-7-13)18(19(24)23-25)16-4-2-3-5-17(16)20/h2-11,18,25H,1H3,(H,23,24) InChIKey SFXMVIQZYOMYOF-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 86302836 TTD ID D0YN2T

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone deacetylase 4 (HDAC4)	TTTQGH8	HDAC4_HUMAN	Inhibitor	[1]
Histone deacetylase 5 (HDAC5)	TTUELN5	HDAC5_HUMAN	Inhibitor	[1]
Histone deacetylase 7 (HDAC7)	TTMUEK1	HDAC7_HUMAN	Inhibitor	[1]
Histone deacetylase 9 (HDAC9)	TT8M4E1	HDAC9_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histone deacetylase 4 (HDAC4)	DTT	HDAC4	3.51E-03	1.95	1.48

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

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.