General Information of the Compound
Compound ID
CP0510831
Compound Name
N-(2-aminophenyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
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Structure
Formula
C22H17N3O3
Molecular Weight
371.396
Canonical SMILES
Nc1ccccc1NC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
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InChI
InChI=1S/C22H17N3O3/c23-18-7-3-4-8-19(18)24-20(26)15-11-9-14(10-12-15)13-25-21(27)16-5-1-2-6-17(16)22(25)28/h1-12H,13,23H2,(H,24,26)
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InChIKey
QPOXAHHWWQYERQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.3173
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
92.5
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 22478764
ChEMBL ID
CHEMBL241129
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
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 200 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 = 5000 nM
   TI
   LI
   LO
   TS
CL000767 HMEC-1 Homo sapiens (Human)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS