General Information of the Compound
Compound ID
CP0205696
Compound Name
N-(2-aminophenyl)-4-(1-{[4-(methylcarbamoyl)phenyl]methyl}piperidin-4-yl)benzamide
    Show/Hide
Structure
Formula
C27H30N4O2
Molecular Weight
442.563
Canonical SMILES
CNC(=O)c1ccc(CN2CCC(CC2)c2ccc(cc2)C(=O)Nc2ccccc2N)cc1
    Show/Hide
InChI
InChI=1S/C27H30N4O2/c1-29-26(32)22-8-6-19(7-9-22)18-31-16-14-21(15-17-31)20-10-12-23(13-11-20)27(33)30-25-5-3-2-4-24(25)28/h2-13,21H,14-18,28H2,1H3,(H,29,32)(H,30,33)
    Show/Hide
InChIKey
PPIFUYCFGJGTGQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.2603
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
87.46
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
33

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 25023859
ChEMBL ID
CHEMBL264961
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
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 30.9 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 = 436.52 nM
   TI
   LI
   LO
   TS