Details of the Drug

General Information of Drug (ID: DM5K6MG)

Drug Name
PMID29671355-Compound-26
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 283.32
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H17N3O2
IUPAC Name
4-(3,4-dihydro-2H-quinoxalin-1-ylmethyl)-N-hydroxybenzamide
Canonical SMILES
C1CN(C2=CC=CC=C2N1)CC3=CC=C(C=C3)C(=O)NO
InChI
InChI=1S/C16H17N3O2/c20-16(18-21)13-7-5-12(6-8-13)11-19-10-9-17-14-3-1-2-4-15(14)19/h1-8,17,21H,9-11H2,(H,18,20)
InChIKey
RGVWNOQFULPCMK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
130361892
TTD ID
D0R3RJ

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 HDAC inhibitors: a 2013-2017 patent survey.Expert Opin Ther Pat. 2018 Apr 19:1-17.