General Information of the Compound
Compound ID
CP0497546
Compound Name
N-(2-aminophenyl)-4-[(1-ethyl-2,4-dioxoquinazolin-3-yl)methyl]benzamide
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Structure
Formula
C24H22N4O3
Molecular Weight
414.465
Canonical SMILES
CCn1c2ccccc2c(=O)n(Cc2ccc(cc2)C(=O)Nc2ccccc2N)c1=O
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InChI
InChI=1S/C24H22N4O3/c1-2-27-21-10-6-3-7-18(21)23(30)28(24(27)31)15-16-11-13-17(14-12-16)22(29)26-20-9-5-4-8-19(20)25/h3-14H,2,15,25H2,1H3,(H,26,29)
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InChIKey
LTTVDXWGUVFJHX-UHFFFAOYSA-N
Physicochemical Property
logP
3.0659
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
99.12
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 10112461
SID: 15101152
ChEMBL ID
CHEMBL241549
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
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 = 400 nM
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