General Information of the Compound
Compound ID
CP0004235
Compound Name
N-[2-(cyclohexylamino)-2-oxoethyl]-N-[6-(hydroxyamino)-6-oxohexyl]-3,5-dimethylbenzamide
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Structure
Formula
C23H35N3O4
Molecular Weight
417.55
Canonical SMILES
Cc1cc(C)cc(c1)C(=O)N(CCCCCC(=O)NO)CC(=O)NC1CCCCC1
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InChI
InChI=1S/C23H35N3O4/c1-17-13-18(2)15-19(14-17)23(29)26(12-8-4-7-11-21(27)25-30)16-22(28)24-20-9-5-3-6-10-20/h13-15,20,30H,3-12,16H2,1-2H3,(H,24,28)(H,25,27)
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InChIKey
FMAYUVHWYXXHME-UHFFFAOYSA-N
Physicochemical Property
logP
3.26034
Rotatable Bonds
10
Heavy Atom Count
30
Polar Areas
98.74
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 137654094
ChEMBL ID
CHEMBL4095934
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 = 27.4 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 = 84 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 = 214 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000072 A2780 Homo sapiens (Human)  1
1
IC50 = 160 nM
   TI
   LI
   LO
   TS