Details of the Drug

General Information of Drug (ID: DMUBOEX)

Drug Name	PMID29671355-Compound-23
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	404.4
	Logarithm of the Partition Coefficient (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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Tubulin alpha-4A chain	OTWDBVZ4	TBA4A_HUMAN	Post-Translational Modifications	[2]

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Molecular Interaction Atlas (MIA)

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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

Molecular Expression Atlas (MEA)

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References

1	HDAC inhibitors: a 2013-2017 patent survey.Expert Opin Ther Pat. 2018 Apr 19:1-17.
2	Inhibitors of class I HDACs and of FLT3 combine synergistically against leukemia cells with mutant FLT3. Arch Toxicol. 2022 Jan;96(1):177-193. doi: 10.1007/s00204-021-03174-1. Epub 2021 Oct 19.