General Information of the Compound
Compound ID
CP0552272
Compound Name
N-(2-aminophenyl)-4-[(4-oxo-2,3-dihydrochromen-3-yl)methyl]benzamide
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Structure
Formula
C23H20N2O3
Molecular Weight
372.424
Canonical SMILES
Nc1ccccc1NC(=O)c1ccc(CC2COc3ccccc3C2=O)cc1
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InChI
InChI=1S/C23H20N2O3/c24-19-6-2-3-7-20(19)25-23(27)16-11-9-15(10-12-16)13-17-14-28-21-8-4-1-5-18(21)22(17)26/h1-12,17H,13-14,24H2,(H,25,27)
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InChIKey
VZSBSGMJXMQMFU-UHFFFAOYSA-N
Physicochemical Property
logP
3.9551
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
81.42
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: 10133863
SID: 15125073
ChEMBL ID
CHEMBL396444
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 = 90 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 = 900 nM
   TI
   LI
   LO
   TS
CL000767 HMEC-1 Homo sapiens (Human)  1
1
IC50 = 6000 nM
   TI
   LI
   LO
   TS