Details of the Drug

General Information of Drug (ID: DMCI371)

Drug Name
SK-7068
Synonyms N-[[4-[(E)-2-(hydroxycarbamoyl)ethenyl]phenyl]methyl]-4-pyrrolidin-1-yl-benzamide
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) 365.4
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H23N3O3
IUPAC Name
N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-pyrrolidin-1-ylbenzamide
Canonical SMILES
C1CCN(C1)C2=CC=C(C=C2)C(=O)NCC3=CC=C(C=C3)/C=C/C(=O)NO
InChI
InChI=1S/C21H23N3O3/c25-20(23-27)12-7-16-3-5-17(6-4-16)15-22-21(26)18-8-10-19(11-9-18)24-13-1-2-14-24/h3-12,27H,1-2,13-15H2,(H,22,26)(H,23,25)/b12-7+
InChIKey
JKVNVKOVLBVYHQ-KPKJPENVSA-N
Cross-matching ID
PubChem CID
9799221
TTD ID
D0DO5U

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 Class I histone deacetylase-selective novel synthetic inhibitors potently inhibit human tumor proliferation. Clin Cancer Res. 2004 Aug 1;10(15):5271-81.
2 Histone deacetylase inhibitors in cancer therapy: latest developments, trends and medicinal chemistry perspective. Anticancer Agents Med Chem. 2007 Sep;7(5):576-92.