General Information of the Compound
Compound ID
CP0015352
Compound Name
N-(2-aminophenyl)-4-[[2-chloro-6-(ethylamino)purin-9-yl]methyl]benzamide
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Structure
Formula
C21H20ClN7O
Molecular Weight
421.892
Canonical SMILES
CCNc1nc(Cl)nc2n(Cc3ccc(cc3)C(=O)Nc3ccccc3N)cnc12
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InChI
InChI=1S/C21H20ClN7O/c1-2-24-18-17-19(28-21(22)27-18)29(12-25-17)11-13-7-9-14(10-8-13)20(30)26-16-6-4-3-5-15(16)23/h3-10,12H,2,11,23H2,1H3,(H,26,30)(H,24,27,28)
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InChIKey
NXPXTIKDUKRMJQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.7943
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
110.75
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
30

"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: 163215934
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 = 93.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT00994, Histone deacetylase 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 100000 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)  1
1
IC50 = 31700 nM
   TI
   LI
   LO
   TS
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 = 2370 nM
   TI
   LI
   LO
   TS