Details of the Drug

General Information of Drug (ID: DM9JZ21)

Drug Name
Scriptaid
Synonyms
CGK1026; IN1099; SB-556629; GNF-PF-2024; N-Hydroxy-1,3-dioxo-1H-benz(de)isoquinoline-2(3H)-hexan amide; 6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexanoic acid hydroxyamide; 6-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-hydroxyhexanamide; 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
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) 326.3
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H18N2O4
IUPAC Name
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
Canonical SMILES
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCCCC(=O)NO
InChI
InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)
InChIKey
JTDYUFSDZATMKU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5186
ChEBI ID
CHEMBL92401
CAS Number
287383-59-9
UNII
EJQ8CD8BSV
DrugBank ID
DB17053
TTD ID
D0J8OC
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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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Anaphase-promoting complex subunit 1 (ANAPC1) OT2YY35L APC1_HUMAN Gene/Protein Processing [3]
Anillin (ANLN) OTXJY54C ANLN_HUMAN Gene/Protein Processing [3]
Catenin beta-1 (CTNNB1) OTZ932A3 CTNB1_HUMAN Gene/Protein Processing [3]
Cathepsin O (CTSO) OTFL6VRO CATO_HUMAN Gene/Protein Processing [3]
CD82 antigen (CD82) OTH8MC64 CD82_HUMAN Gene/Protein Processing [3]
Cell division control protein 6 homolog (CDC6) OTX93FE7 CDC6_HUMAN Gene/Protein Processing [3]
Centrin-2 (CETN2) OTJTTGS0 CETN2_HUMAN Gene/Protein Processing [3]
Cohesin subunit SA-2 (STAG2) OTR6X1Q7 STAG2_HUMAN Gene/Protein Processing [3]
Collagenase 3 (MMP13) OTY8BZIE MMP13_HUMAN Gene/Protein Processing [3]
Condensin complex subunit 1 (NCAPD2) OT8VGE2O CND1_HUMAN Gene/Protein Processing [3]
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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 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7505).
2 Histone deacetylase inhibitors in cancer therapy: latest developments, trends and medicinal chemistry perspective. Anticancer Agents Med Chem. 2007 Sep;7(5):576-92.
3 Histone deacetylase inhibitor scriptaid induces cell cycle arrest and epigenetic change in colon cancer cells. Int J Oncol. 2008 Oct;33(4):767-76.