Details of the Drug

General Information of Drug (ID: DM6EJ93)

Drug Name
PMID29671355-Compound-39
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 438.6
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H34N4O3
IUPAC Name
4-benzhydryl-N-[7-(hydroxyamino)-7-oxoheptyl]piperazine-1-carboxamide
Canonical SMILES
C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NCCCCCCC(=O)NO
InChI
InChI=1S/C25H34N4O3/c30-23(27-32)15-9-1-2-10-16-26-25(31)29-19-17-28(18-20-29)24(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,24,32H,1-2,9-10,15-20H2,(H,26,31)(H,27,30)
InChIKey
GFDQSOACLIFRIQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
124093354
TTD ID
D0L7HG

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]
Histone deacetylase 6 (HDAC6) TT5ZKDI HDAC6_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histone deacetylase 1 (HDAC1) DTT HDAC1 1.54E-06 0.66 4.44
Histone deacetylase 6 (HDAC6) DTT HDAC6 6.91E-02 0.27 0.79
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 HDAC inhibitors: a 2013-2017 patent survey.Expert Opin Ther Pat. 2018 Apr 19:1-17.