Details of the Drug

General Information of Drug (ID: DMALXYR)

Drug Name
PMID29671355-Compound-13
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 427.5
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C26H25N3O3
IUPAC Name
4-[[2-ethyl-4-oxo-3-(2-phenylethyl)quinazolin-6-yl]methyl]-N-hydroxybenzamide
Canonical SMILES
CCC1=NC2=C(C=C(C=C2)CC3=CC=C(C=C3)C(=O)NO)C(=O)N1CCC4=CC=CC=C4
InChI
InChI=1S/C26H25N3O3/c1-2-24-27-23-13-10-20(16-19-8-11-21(12-9-19)25(30)28-32)17-22(23)26(31)29(24)15-14-18-6-4-3-5-7-18/h3-13,17,32H,2,14-16H2,1H3,(H,28,30)
InChIKey
VLBQAJZSHGGUBQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71811260
TTD ID
D0ZG5X

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]
Histone deacetylase 8 (HDAC8) TTT6LFV HDAC8_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.