Details of the Drug

General Information of Drug (ID: DMYXE4J)

Drug Name
PMID29671355-Compound-38b
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) 2.8
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C15H21N5O2S
IUPAC Name
N-hydroxy-7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-2-ylamino]heptanamide
Canonical SMILES
CC1=NSC(=N1)N(CCCCCCC(=O)NO)C2=CC=CC=N2
InChI
InChI=1S/C15H21N5O2S/c1-12-17-15(23-19-12)20(13-8-5-6-10-16-13)11-7-3-2-4-9-14(21)18-22/h5-6,8,10,22H,2-4,7,9,11H2,1H3,(H,18,21)
InChIKey
OMIWXFMPPYEWJD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73774655
TTD ID
D0YD7B

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.