General Information of the Compound
Compound ID
CP0012311
Compound Name
N-[6-(2-aminoanilino)-6-oxohexyl]-N-[2-(cyclohexylamino)-2-oxoethyl]-3,5-dimethylbenzamide
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Structure
Formula
C29H40N4O3
Molecular Weight
492.664
Canonical SMILES
Cc1cc(C)cc(c1)C(=O)N(CCCCCC(=O)Nc1ccccc1N)CC(=O)NC1CCCCC1
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InChI
InChI=1S/C29H40N4O3/c1-21-17-22(2)19-23(18-21)29(36)33(20-28(35)31-24-11-5-3-6-12-24)16-10-4-7-15-27(34)32-26-14-9-8-13-25(26)30/h8-9,13-14,17-19,24H,3-7,10-12,15-16,20,30H2,1-2H3,(H,31,35)(H,32,34)
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InChIKey
NUUAPTZQDCCEPP-UHFFFAOYSA-N
Physicochemical Property
logP
4.97584
Rotatable Bonds
11
Heavy Atom Count
36
Polar Areas
104.53
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
36

"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: 155524660
ChEMBL ID
CHEMBL4456250
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 = 5550 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 = 6660 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 > 10000 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 = 42000 nM
   TI
   LI
   LO
   TS