Details of the Drug

General Information of Drug (ID: DMADMWB)

Drug Name
PMID28092474-Compound-32m
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 339.32
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C17H14FN5O2
IUPAC Name
4-[[(5-fluoropyridin-2-yl)-pyrazin-2-ylamino]methyl]-N-hydroxybenzamide
Canonical SMILES
C1=CC(=CC=C1CN(C2=NC=C(C=C2)F)C3=NC=CN=C3)C(=O)NO
InChI
InChI=1S/C17H14FN5O2/c18-14-5-6-15(21-9-14)23(16-10-19-7-8-20-16)11-12-1-3-13(4-2-12)17(24)22-25/h1-10,25H,11H2,(H,22,24)
InChIKey
GEFHLXDMZNZOPQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
117703481
TTD ID
D0MQ2D

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.