Details of the Drug

General Information of Drug (ID: DMW21U4)

Drug Name
PMID28092474-Compound-32d
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 327.4
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C15H13N5O2S
IUPAC Name
N-hydroxy-4-[[pyridin-2-yl(1,3,4-thiadiazol-2-yl)amino]methyl]benzamide
Canonical SMILES
C1=CC=NC(=C1)N(CC2=CC=C(C=C2)C(=O)NO)C3=NN=CS3
InChI
InChI=1S/C15H13N5O2S/c21-14(19-22)12-6-4-11(5-7-12)9-20(15-18-17-10-23-15)13-3-1-2-8-16-13/h1-8,10,22H,9H2,(H,19,21)
InChIKey
BQMQOALHRWIFDX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
86282452
TTD ID
D0N1RX

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.