General Information of the Compound
Compound ID
CP0004294
Compound Name
6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexanoic acid hydroxyamide
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Synonyms
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
CGK1026
GNF-PF-2024
IN1099
N-Hydroxy-1,3-dioxo-1H-benz(de)isoquinoline-2(3H)-hexan amide
SB-556629
Scriptaid
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Structure
Formula
C18H18N2O4
Molecular Weight
326.352
Canonical SMILES
ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23
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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)
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InChIKey
JTDYUFSDZATMKU-UHFFFAOYSA-N
Physicochemical Property
logP
2.5016
Rotatable Bonds
6
Heavy Atom Count
24
Polar Areas
86.71
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
24

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5186
SID: 12015626
ChEMBL ID
CHEMBL96051
DrugBank ID
DB17053
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00991, Histone deacetylase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1740 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 200 nM
2 IC50 = 600 nM
3 Ki = 1.5 nM
Clinical Information about the Compound
Drug 1 ( Scriptaid )
Drug Name Scriptaid
Company Alexis Biochemicals
Indication
Solid tumour/cancer
Preclinical
Target(s)
Histone deacetylase 1 (HDAC1)
Inhibitor