Details of the Drug

General Information of Drug (ID: DMAXHLK)

Drug Name
NQN-1
Synonyms PPM-18; NSC 73233
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 277.27
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H11NO3
IUPAC Name
N-(1,4-dioxonaphthalen-2-yl)benzamide
Canonical SMILES
C1=CC=C(C=C1)C(=O)NC2=CC(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C17H11NO3/c19-15-10-14(16(20)13-9-5-4-8-12(13)15)18-17(21)11-6-2-1-3-7-11/h1-10H,(H,18,21)
InChIKey
BIVQBWSIGJFXLF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4882
CAS Number
65240-86-0
TTD ID
D0Q4EG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase 6 (HDAC6) TT5ZKDI HDAC6_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
72 kDa type IV collagenase (MMP2) OT5NIWA2 MMP2_HUMAN Protein Interaction/Cellular Processes [2]
Matrix metalloproteinase-9 (MMP9) OTB2QDAV MMP9_HUMAN Protein Interaction/Cellular Processes [2]
Urokinase-type plasminogen activator (PLAU) OTX0QGKK UROK_HUMAN Protein Interaction/Cellular Processes [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
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 A novel class of small molecule inhibitors of HDAC6. ACS Chem Biol. 2012 Feb 17;7(2):331-9.
2 Arsenic trioxide (As2O3) inhibits invasion of HT1080 human fibrosarcoma cells: role of nuclear factor-kappaB and reactive oxygen species. J Cell Biochem. 2005 Aug 1;95(5):955-69. doi: 10.1002/jcb.20452.