Details of the Drug

General Information of Drug (ID: DM6P20R)

Drug Name
2-(allyloxy)-N8-hydroxy-N1-phenyloctanediamide
Synonyms CHEMBL402719; 2-(allyloxy)-N8-hydroxy-N1-phenyloctanediamide; SCHEMBL8150833
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): 1 Molecular Weight (mw) 320.4
Topological Polar Surface Area (xlogp) 2
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H24N2O4
IUPAC Name
N'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide
Canonical SMILES
C=CCOC(CCCCCC(=O)NO)C(=O)NC1=CC=CC=C1
InChI
InChI=1S/C17H24N2O4/c1-2-13-23-15(11-7-4-8-12-16(20)19-22)17(21)18-14-9-5-3-6-10-14/h2-3,5-6,9-10,15,22H,1,4,7-8,11-13H2,(H,18,21)(H,19,20)
InChIKey
KPKWEJNZWZGOID-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25065931
TTD ID
D0D2US

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase 2 (HDAC2) TTSHTOI HDAC2_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 2 (HDAC2) DTT HDAC2 8.48E-01 -7.29E-04 -4.65E-03
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Omega-alkoxy analogues of SAHA (vorinostat) as inhibitors of HDAC: a study of chain-length and stereochemical dependence. Bioorg Med Chem Lett. 2007 Nov 15;17(22):6261-5.
2 A phase I pharmacokinetic and pharmacodynamic study of CHR-3996, an oral class I selective histone deacetylase inhibitor in refractory solid tumors. Clin Cancer Res. 2012 May 1;18(9):2687-94.
3 HDAC inhibitors: a 2013-2017 patent survey.Expert Opin Ther Pat. 2018 Apr 19:1-17.