General Information of the Compound
Compound ID
CP0159969
Compound Name
N-(2-aminophenyl)-4-(1-{[4-(dimethylcarbamoyl)phenyl]methyl}piperidin-4-yl)benzamide
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Structure
Formula
C28H32N4O2
Molecular Weight
456.59
Canonical SMILES
CN(C)C(=O)c1ccc(CN2CCC(CC2)c2ccc(cc2)C(=O)Nc2ccccc2N)cc1
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InChI
InChI=1S/C28H32N4O2/c1-31(2)28(34)24-9-7-20(8-10-24)19-32-17-15-22(16-18-32)21-11-13-23(14-12-21)27(33)30-26-6-4-3-5-25(26)29/h3-14,22H,15-19,29H2,1-2H3,(H,30,33)
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InChIKey
RKDSFEZOQXKQOR-UHFFFAOYSA-N
Physicochemical Property
logP
4.6025
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
78.67
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 25023857
ChEMBL ID
CHEMBL260200
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 = 85.11 nM
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   LI
   LO
   TS