Details of the Drug

General Information of Drug (ID: DMW38MK)

Drug Name
PMID28092474-Compound-33d
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 340.31
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C16H13FN6O2
IUPAC Name
4-[[di(pyrazin-2-yl)amino]methyl]-3-fluoro-N-hydroxybenzamide
Canonical SMILES
C1=CC(=C(C=C1C(=O)NO)F)CN(C2=NC=CN=C2)C3=NC=CN=C3
InChI
InChI=1S/C16H13FN6O2/c17-13-7-11(16(24)22-25)1-2-12(13)10-23(14-8-18-3-5-20-14)15-9-19-4-6-21-15/h1-9,25H,10H2,(H,22,24)
InChIKey
PLETUCDALFTIQN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
117703486
TTD ID
D00ACL

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.