General Information of Drug (ID: DMVPMWJ)

Drug Name
PMID29671355-Compound-43
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 481.6
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C25H35N7O3
IUPAC Name
7-[4-[[6-(cyclohexylamino)-7-methylpurin-2-yl]amino]phenoxy]-N-hydroxyheptanamide
Canonical SMILES
CN1C=NC2=C1C(=NC(=N2)NC3=CC=C(C=C3)OCCCCCCC(=O)NO)NC4CCCCC4
InChI
InChI=1S/C25H35N7O3/c1-32-17-26-23-22(32)24(27-18-9-5-4-6-10-18)30-25(29-23)28-19-12-14-20(15-13-19)35-16-8-3-2-7-11-21(33)31-34/h12-15,17-18,34H,2-11,16H2,1H3,(H,31,33)(H2,27,28,29,30)
InChIKey
RYYJQDSPRGRHMH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118515590
TTD ID
D0BP8I

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 5 (HDAC5) TTUELN5 HDAC5_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.