Details of the Drug

General Information of Drug (ID: DMBQOW4)

Drug Name
PMID29671355-Compound-12
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 335.4
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H13N3O2S
IUPAC Name
5-(1-benzothiophen-7-yl)-N-hydroxy-2-phenylpyrazole-3-carboxamide
Canonical SMILES
C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CC4=C3SC=C4)C(=O)NO
InChI
InChI=1S/C18H13N3O2S/c22-18(20-23)16-11-15(19-21(16)13-6-2-1-3-7-13)14-8-4-5-12-9-10-24-17(12)14/h1-11,23H,(H,20,22)
InChIKey
OYRFBDZKQFEJSC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
78425879
TTD ID
D0UE9B

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase 4 (HDAC4) TTTQGH8 HDAC4_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 4 (HDAC4) DTT HDAC4 3.51E-03 1.95 1.48
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.