General Information of the Compound
Compound ID
CP0459921
Compound Name
N-(2-aminophenyl)-4-(1-benzylpiperidin-4-yl)benzamide
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Structure
Formula
C25H27N3O
Molecular Weight
385.511
Canonical SMILES
Nc1ccccc1NC(=O)c1ccc(cc1)C1CCN(Cc2ccccc2)CC1
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InChI
InChI=1S/C25H27N3O/c26-23-8-4-5-9-24(23)27-25(29)22-12-10-20(11-13-22)21-14-16-28(17-15-21)18-19-6-2-1-3-7-19/h1-13,21H,14-18,26H2,(H,27,29)
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InChIKey
ITRKUDJHKGMANV-UHFFFAOYSA-N
Physicochemical Property
logP
4.9007
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
58.36
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 25023853
ChEMBL ID
CHEMBL254165
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 = 44.67 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