Details of the Drug

General Information of Drug (ID: DMNKABH)

Drug Name
PMID29671355-Compound-11
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 462.5
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C24H26N6O4
IUPAC Name
N-hydroxy-2-[[1-[(4-methoxyphenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
Canonical SMILES
COC1=CC=C(C=C1)NC(=O)N2CCC(CC2)(C3=CC=CC=C3)NC4=NC=C(C=N4)C(=O)NO
InChI
InChI=1S/C24H26N6O4/c1-34-20-9-7-19(8-10-20)27-23(32)30-13-11-24(12-14-30,18-5-3-2-4-6-18)28-22-25-15-17(16-26-22)21(31)29-33/h2-10,15-16,33H,11-14H2,1H3,(H,27,32)(H,29,31)(H,25,26,28)
InChIKey
LFKIEMRCUDLUJN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118005782
TTD ID
D0EH2K

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.