General Information of the Compound
Compound ID
CP0032065
Compound Name
N-(2-aminophenyl)-4-[[2-[(4-methoxyphenyl)sulfonylamino]phenoxy]methyl]benzamide
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Formula
C27H25N3O5S
Molecular Weight
503.58
Canonical SMILES
COc1ccc(cc1)S(=O)(=O)Nc1ccccc1OCc1ccc(cc1)C(=O)Nc1ccccc1N
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InChI
InChI=1S/C27H25N3O5S/c1-34-21-14-16-22(17-15-21)36(32,33)30-25-8-4-5-9-26(25)35-18-19-10-12-20(13-11-19)27(31)29-24-7-3-2-6-23(24)28/h2-17,30H,18,28H2,1H3,(H,29,31)
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InChIKey
QHABILYKHPOUFD-UHFFFAOYSA-N
Physicochemical Property
logP
4.9095
Rotatable Bonds
9
Heavy Atom Count
36
Polar Areas
119.75
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
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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ChEMBL ID
CHEMBL4777009
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
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 5450 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000220 KB Homo sapiens (Human)  1
1
GI50 = 60 nM
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