General Information of the Compound
Compound ID
CP0157916
Compound Name
N-(2-aminophenyl)-4-(1-{2-[(2-fluorophenyl)carbamoyl]ethyl}piperidin-4-yl)benzamide
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Structure
Formula
C27H29FN4O2
Molecular Weight
460.553
Canonical SMILES
Nc1ccccc1NC(=O)c1ccc(cc1)C1CCN(CCC(=O)Nc2ccccc2F)CC1
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InChI
InChI=1S/C27H29FN4O2/c28-22-5-1-3-7-24(22)30-26(33)15-18-32-16-13-20(14-17-32)19-9-11-21(12-10-19)27(34)31-25-8-4-2-6-23(25)29/h1-12,20H,13-18,29H2,(H,30,33)(H,31,34)
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InChIKey
BMMXYTGQGZIMDY-UHFFFAOYSA-N
Physicochemical Property
logP
4.8684
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
87.46
Hydrogen Bond Donor Count
3
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: 25023856
ChEMBL ID
CHEMBL409494
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 = 67.61 nM
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