Details of the Drug

General Information of Drug (ID: DMW2NJR)

Drug Name
8-(3-Benzoyl-ureido)-octanoic acid hydroxyamide
Synonyms CHEMBL1083441; 8-(3-Benzoyl-ureido)-octanoic acid hydroxyamide; SCHEMBL4928514; WUKFQTZVXXYEAB-UHFFFAOYSA-N
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) 321.37
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H23N3O4
IUPAC Name
N-[[8-(hydroxyamino)-8-oxooctyl]carbamoyl]benzamide
Canonical SMILES
C1=CC=C(C=C1)C(=O)NC(=O)NCCCCCCCC(=O)NO
InChI
InChI=1S/C16H23N3O4/c20-14(19-23)11-7-2-1-3-8-12-17-16(22)18-15(21)13-9-5-4-6-10-13/h4-6,9-10,23H,1-3,7-8,11-12H2,(H,19,20)(H2,17,18,21,22)
InChIKey
WUKFQTZVXXYEAB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11381650
TTD ID
D03ZUZ

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.