Details of the Drug

General Information of Drug (ID: DMXL96M)

Drug Name
PMID29671355-Compound-9
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 270.29
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C14H14N4O2
IUPAC Name
N-hydroxy-2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carboxamide
Canonical SMILES
C1CC1(C2=CC=CC=C2)NC3=NC=C(C=N3)C(=O)NO
InChI
InChI=1S/C14H14N4O2/c19-12(18-20)10-8-15-13(16-9-10)17-14(6-7-14)11-4-2-1-3-5-11/h1-5,8-9,20H,6-7H2,(H,18,19)(H,15,16,17)
InChIKey
LIIWIMDSZVNYHY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
57381425
TTD ID
D0Q1QY

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 2 (HDAC2) TTSHTOI HDAC2_HUMAN Inhibitor [1]
Histone deacetylase 3 (HDAC3) TT4YWTO HDAC3_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.