General Information of the Compound
Compound ID
CP0463958
Compound Name
N-(2-aminophenyl)-4-[(2-methyl-4-oxoquinazolin-3-yl)methyl]benzamide
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Structure
Formula
C23H20N4O2
Molecular Weight
384.439
Canonical SMILES
Cc1nc2ccccc2c(=O)n1Cc1ccc(cc1)C(=O)Nc1ccccc1N
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InChI
InChI=1S/C23H20N4O2/c1-15-25-20-8-4-2-6-18(20)23(29)27(15)14-16-10-12-17(13-11-16)22(28)26-21-9-5-3-7-19(21)24/h2-13H,14,24H2,1H3,(H,26,28)
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InChIKey
UNYSHAZVCIFGCA-UHFFFAOYSA-N
Physicochemical Property
logP
3.58772
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
90.01
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 10271347
SID: 15276286
ChEMBL ID
CHEMBL400213
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 = 80 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 = 600 nM
   TI
   LI
   LO
   TS
CL000767 HMEC-1 Homo sapiens (Human)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS