Details of the Drug

General Information of Drug (ID: DMXY103)

Drug Name
PMID29671355-Compound-42
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 509.6
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C26H35N7O4
IUPAC Name
N'-hydroxy-N-[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]octanediamide
Canonical SMILES
CC(C)N1C=NC2=C(N=C(N=C21)N3CCOCC3)C4=CC(=CC=C4)NC(=O)CCCCCCC(=O)NO
InChI
InChI=1S/C26H35N7O4/c1-18(2)33-17-27-24-23(29-26(30-25(24)33)32-12-14-37-15-13-32)19-8-7-9-20(16-19)28-21(34)10-5-3-4-6-11-22(35)31-36/h7-9,16-18,36H,3-6,10-15H2,1-2H3,(H,28,34)(H,31,35)
InChIKey
QWBHGNUFZYWTSG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118366974
TTD ID
D0YT8O

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

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