Details of the Drug

General Information of Drug (ID: DMD0T1U)

Drug Name
Depudecin
Synonyms (1R)-1-[(2S,3S)-3-[(E)-2-[(3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]ethenyl]oxiran-2-yl]prop-2-en-1-ol; 139508-73-9
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 212.24
Logarithm of the Partition Coefficient (xlogp) -0.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H16O4
IUPAC Name
(1R)-1-[(2S,3S)-3-[(E)-2-[(2S,3S)-3-[(1R)-1-hydroxyethyl]oxiran-2-yl]ethenyl]oxiran-2-yl]prop-2-en-1-ol
Canonical SMILES
C[C@H]([C@H]1[C@@H](O1)/C=C/[C@H]2[C@@H](O2)[C@@H](C=C)O)O
InChI
InChI=1S/C11H16O4/c1-3-7(13)11-9(15-11)5-4-8-10(14-8)6(2)12/h3-13H,1H2,2H3/b5-4+/t6-,7-,8+,9+,10+,11+/m1/s1
InChIKey
DLVJMFOLJOOWFS-INMLLLKOSA-N
Cross-matching ID
PubChem CID
16219259
ChEBI ID
CHEBI:64143
CAS Number
139508-73-9
TTD ID
D0W8JE

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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histone deacetylase 1 (HDAC1) DTT HDAC1 6.27E-01 0.11 0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 HDAC inhibitors repress the polycomb protein BMI1. Cell Cycle. 2010 Jul 15; 9(14): 2722-2730.
2 Histone deacetylase inhibitors in cancer therapy: latest developments, trends and medicinal chemistry perspective. Anticancer Agents Med Chem. 2007 Sep;7(5):576-92.