General Information of the Compound
Compound ID
CP0424373
Compound Name
8-[3-(4-dimethylaminobenzyl)ureido]octanoic acid hydroxyamide
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Structure
Formula
C13H20N4O3
Molecular Weight
280.328
Canonical SMILES
CN(C)c1ccc(CNC(=O)NCCC(=O)NO)cc1
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InChI
InChI=1S/C13H20N4O3/c1-17(2)11-5-3-10(4-6-11)9-15-13(19)14-8-7-12(18)16-20/h3-6,20H,7-9H2,1-2H3,(H,16,18)(H2,14,15,19)
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InChIKey
FJIZCQBWUCHHAR-UHFFFAOYSA-N
Physicochemical Property
logP
0.4473
Rotatable Bonds
6
Heavy Atom Count
20
Polar Areas
93.7
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
20

"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: 16733415
SID: 26691586
ChEMBL ID
CHEMBL227119
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
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 130 nM
   TI
   LI
   LO
   TS
Protein ID: PT00835, Histone deacetylase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 492 nM
   TI
   LI
   LO
   TS
Protein ID: PT01213, Histone deacetylase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 45.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT01499, Histone deacetylase 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1050 nM
   TI
   LI
   LO
   TS
Protein ID: PT01443, Polyamine deacetylase HDAC10
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 178 nM
   TI
   LI
   LO
   TS