Details of the Drug

General Information of Drug (ID: DML79XQ)

Drug Name
PMID28092474-Compound-32x
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 435.5
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C23H25N5O4
IUPAC Name
N-hydroxy-4-[[(5-methoxypyridin-2-yl)-(5-morpholin-4-ylpyridin-2-yl)amino]methyl]benzamide
Canonical SMILES
COC1=CN=C(C=C1)N(CC2=CC=C(C=C2)C(=O)NO)C3=NC=C(C=C3)N4CCOCC4
InChI
InChI=1S/C23H25N5O4/c1-31-20-7-9-22(25-15-20)28(16-17-2-4-18(5-3-17)23(29)26-30)21-8-6-19(14-24-21)27-10-12-32-13-11-27/h2-9,14-15,30H,10-13,16H2,1H3,(H,26,29)
InChIKey
ATEJVBHLZROGEX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
117703583
TTD ID
D04KQU

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 Novel histone deacetylase 6 (HDAC6) selective inhibitors: a patent evaluation (WO2014181137).Expert Opin Ther Pat. 2017 Mar;27(3):229-236.