General Information of the Compound
Compound ID
CP0010069
Compound Name
4-(dimethylamino)-N-[6-(hydroxyamino)-6-oxohexyl]-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
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Structure
Formula
C24H32N4O4
Molecular Weight
440.544
Canonical SMILES
CN(C)c1ccc(cc1)C(=O)N(CCCCCC(=O)NO)CC(=O)Nc1ccc(C)cc1
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InChI
InChI=1S/C24H32N4O4/c1-18-8-12-20(13-9-18)25-23(30)17-28(16-6-4-5-7-22(29)26-32)24(31)19-10-14-21(15-11-19)27(2)3/h8-15,32H,4-7,16-17H2,1-3H3,(H,25,30)(H,26,29)
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InChIKey
MFKWDGAIRDGDTG-UHFFFAOYSA-N
Physicochemical Property
logP
3.20772
Rotatable Bonds
11
Heavy Atom Count
32
Polar Areas
101.98
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 137647353
ChEMBL ID
CHEMBL4080343
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 = 96.4 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 = 146 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 = 106 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000217 CAL-27 Homo sapiens (Human)  1
1
IC50 = 530 nM
   TI
   LI
   LO
   TS