Details of the Drug

General Information of Drug (ID: DMS103B)

Drug Name
PMID28092474-Compound-32s
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 378.4
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H15FN4O3
IUPAC Name
4-[[1,3-benzoxazol-2-yl-(5-fluoropyridin-2-yl)amino]methyl]-N-hydroxybenzamide
Canonical SMILES
C1=CC=C2C(=C1)N=C(O2)N(CC3=CC=C(C=C3)C(=O)NO)C4=NC=C(C=C4)F
InChI
InChI=1S/C20H15FN4O3/c21-15-9-10-18(22-11-15)25(20-23-16-3-1-2-4-17(16)28-20)12-13-5-7-14(8-6-13)19(26)24-27/h1-11,27H,12H2,(H,24,26)
InChIKey
CJXJBYDELMRNKR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
117703493
TTD ID
D0YC2M

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.