Details of the Drug

General Information of Drug (ID: DM4ZO21)

Drug Name
PMID28092474-Compound-32p
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 359.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C16H14FN5O2S
IUPAC Name
4-[[(5-fluoropyridin-2-yl)-(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]-N-hydroxybenzamide
Canonical SMILES
CC1=NSC(=N1)N(CC2=CC=C(C=C2)C(=O)NO)C3=NC=C(C=C3)F
InChI
InChI=1S/C16H14FN5O2S/c1-10-19-16(25-21-10)22(14-7-6-13(17)8-18-14)9-11-2-4-12(5-3-11)15(23)20-24/h2-8,24H,9H2,1H3,(H,20,23)
InChIKey
RBFLOFRQBMMVRY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
86282322
TTD ID
D0MR7U

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.