Details of the Drug

General Information of Drug (ID: DMSUW7M)

Drug Name

N-(5-Hydroxycarbamoyl-pentyl)-4-nitro-benzamide

Synonyms

CHEMBL139999; N-(5-Hydroxycarbamoyl-pentyl)-4-nitro-benzamide; SCHEMBL1232700; BDBM50082661; ZINC13472309

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

295.29

Logarithm of the Partition Coefficient (xlogp)

0.9

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C13H17N3O5
IUPAC Name: N-[6-(hydroxyamino)-6-oxohexyl]-4-nitrobenzamide
Canonical SMILES: C1=CC(=CC=C1C(=O)NCCCCCC(=O)NO)[N+](=O)[O-]
InChI: InChI=1S/C13H17N3O5/c17-12(15-19)4-2-1-3-9-14-13(18)10-5-7-11(8-6-10)16(20)21/h5-8,19H,1-4,9H2,(H,14,18)(H,15,17)
InChIKey: GDAAHZPABCCCFD-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone deacetylase (HDAC)	TTBH0VX	NOUNIPROTAC	Inhibitor	[1]
Histone deacetylase 1 (HDAC1)	TT6R7JZ	HDAC1_HUMAN	Inhibitor	[2]
Histone deacetylase 10 (HDAC10)	TTYHPU6	HDA10_HUMAN	Inhibitor	[1]
Histone deacetylase 2 (HDAC2)	TTSHTOI	HDAC2_HUMAN	Inhibitor	[2]
Histone deacetylase 4 (HDAC4)	TTTQGH8	HDAC4_HUMAN	Inhibitor	[2]
Histone deacetylase 6 (HDAC6)	TT5ZKDI	HDAC6_HUMAN	Inhibitor	[2]
Histone deacetylase 8 (HDAC8)	TTT6LFV	HDAC8_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histone deacetylase 1 (HDAC1)	DTT	HDAC1	6.27E-01	0.11	0.33

Molecular Expression Atlas (MEA)

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References

1	Inhibitors of human histone deacetylase: synthesis and enzyme and cellular activity of straight chain hydroxamates. J Med Chem. 2002 Feb 14;45(4):753-7.
2	Histone deacetylase inhibitors. J Med Chem. 2003 Nov 20;46(24):5097-116.