General Information of the Compound
Compound ID
CP0352415
Compound Name
4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-hydroxybenzamide
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Structure
Formula
C24H21N3O4
Molecular Weight
415.449
Canonical SMILES
ONC(=O)c1ccc(Cn2c3ccccc3c(=O)n(CCc3ccccc3)c2=O)cc1
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InChI
InChI=1S/C24H21N3O4/c28-22(25-31)19-12-10-18(11-13-19)16-27-21-9-5-4-8-20(21)23(29)26(24(27)30)15-14-17-6-2-1-3-7-17/h1-13,31H,14-16H2,(H,25,28)
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InChIKey
JBJIKUXUKSADFV-UHFFFAOYSA-N
Physicochemical Property
logP
2.5732
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
93.33
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: 138377601
ChEMBL ID
CHEMBL4550214
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 = 11160 nM
   TI
   LI
   LO
   TS
Protein ID: PT02410, Histone deacetylase 11
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 13900 nM
   TI
   LI
   LO
   TS
Protein ID: PT01213, Histone deacetylase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  3
1
IC50 = 4 nM
   TI
   LI
   LO
   TS
2
Ki = 1.6 nM
   TI
   LI
   LO
   TS
3
Km = 16700 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4.7 nM
Protein ID: PT01499, Histone deacetylase 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 309 nM
   TI
   LI
   LO
   TS