Details of the Drug

General Information of Drug (ID: DMQZTS3)

Drug Name
6-(3-Benzoyl-ureido)-hexanoic acid hydroxyamide
Synonyms
UNII-2OJV8MB11B; EX-2; 2OJV8MB11B; CHEMBL1083439; 6-(3-Benzoyl-ureido)-hexanoic acid hydroxyamide; 851365-34-9; Benzamide, N-(((6-(hydroxyamino)-6-oxohexyl)amino)carbonyl)-; Benzamide, N-[[[6-(hydroxyamino)-6-oxohexyl]amino]carbonyl]-; SCHEMBL4258321; CTK2I4390; DTXSID80234280; VQLQZMGNGMOMPU-UHFFFAOYSA-N; BDBM50319235
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 293.32
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H19N3O4
IUPAC Name
N-[[6-(hydroxyamino)-6-oxohexyl]carbamoyl]benzamide
Canonical SMILES
C1=CC=C(C=C1)C(=O)NC(=O)NCCCCCC(=O)NO
InChI
InChI=1S/C14H19N3O4/c18-12(17-21)9-5-2-6-10-15-14(20)16-13(19)11-7-3-1-4-8-11/h1,3-4,7-8,21H,2,5-6,9-10H2,(H,17,18)(H2,15,16,19,20)
InChIKey
VQLQZMGNGMOMPU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11449246
CAS Number
851365-34-9
TTD ID
D00GBB

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]
Molecular Interaction Atlas (MIA) 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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Acylurea connected straight chain hydroxamates as novel histone deacetylase inhibitors: Synthesis, SAR, and in vivo antitumor activity. Bioorg Med Chem Lett. 2010 Jun 1;20(11):3314-21.