Details of the Drug

General Information of Drug (ID: DMT2B5A)

Drug Name
PMID28092474-Compound-32b
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 325.32
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C16H15N5O3
IUPAC Name
N-hydroxy-4-[[(3-methyl-1,2,4-oxadiazol-5-yl)-pyridin-2-ylamino]methyl]benzamide
Canonical SMILES
CC1=NOC(=N1)N(CC2=CC=C(C=C2)C(=O)NO)C3=CC=CC=N3
InChI
InChI=1S/C16H15N5O3/c1-11-18-16(24-20-11)21(14-4-2-3-9-17-14)10-12-5-7-13(8-6-12)15(22)19-23/h2-9,23H,10H2,1H3,(H,19,22)
InChIKey
DUVRIRNTROCZMI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
86282589
TTD ID
D04VQE

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.