Details of the Drug

General Information of Drug (ID: DM5AVG3)

Drug Name

4-Chloro-N-(5-hydroxycarbamoyl-pentyl)-benzamide

Synonyms

CHEMBL143734; NSC718168; 4-Chloro-N-(5-hydroxycarbamoyl-pentyl)-benzamide; AC1L8L82; SCHEMBL13039735; ZINC5579677; BDBM50082664; NSC-718168; NCI60_040737; 6-(4-Chlorobenzoylamino)hexanehydroxamic acid

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)

284.74

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H17ClN2O3
IUPAC Name: 4-chloro-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
Canonical SMILES: C1=CC(=CC=C1C(=O)NCCCCCC(=O)NO)Cl
InChI: InChI=1S/C13H17ClN2O3/c14-11-7-5-10(6-8-11)13(18)15-9-3-1-2-4-12(17)16-19/h5-8,19H,1-4,9H2,(H,15,18)(H,16,17)
InChIKey: YYCQNZBMCNSCKG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 403373
TTD ID: D0A5LS

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)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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.