General Information of Drug (ID: DMPJN0M)

Drug Name
PMID29671355-Compound-21
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 423.4
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H20F3N3O4
IUPAC Name
N-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide
Canonical SMILES
C1COCCN1C(=O)N(CC2=CC=C(C=C2)C(=O)NO)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C20H20F3N3O4/c21-20(22,23)16-2-1-3-17(12-16)26(19(28)25-8-10-30-11-9-25)13-14-4-6-15(7-5-14)18(27)24-29/h1-7,12,29H,8-11,13H2,(H,24,27)
InChIKey
SOEPWATUUFBVRJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
86295624
TTD ID
D0LP1K

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 10 (HDAC10) TTYHPU6 HDA10_HUMAN Inhibitor [1]
Histone deacetylase 11 (HDAC11) TT8K17W HDA11_HUMAN Inhibitor [1]
Histone deacetylase 2 (HDAC2) TTSHTOI HDAC2_HUMAN Inhibitor [1]
Histone deacetylase 3 (HDAC3) TT4YWTO HDAC3_HUMAN Inhibitor [1]
Histone deacetylase 4 (HDAC4) TTTQGH8 HDAC4_HUMAN Inhibitor [1]
Histone deacetylase 6 (HDAC6) TT5ZKDI HDAC6_HUMAN Inhibitor [1]
Histone deacetylase 7 (HDAC7) TTMUEK1 HDAC7_HUMAN Inhibitor [1]
Histone deacetylase 8 (HDAC8) TTT6LFV HDAC8_HUMAN Inhibitor [1]
Histone deacetylase 9 (HDAC9) TT8M4E1 HDAC9_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 6.31E-01 -0.12 -0.17
Histone deacetylase 1 (HDAC1) DTT HDAC1 5.21E-01 0.1 0.23
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.