General Information of the Compound
Compound ID
CP0469911
Compound Name
2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine
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Structure
Formula
C25H36N8O
Molecular Weight
464.618
Canonical SMILES
NCCCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1
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InChI
InChI=1S/C25H36N8O/c26-11-3-4-12-27-25-30-23(22-24(31-25)33(18-28-22)21-5-1-2-6-21)29-20-9-7-19(8-10-20)17-32-13-15-34-16-14-32/h7-10,18,21H,1-6,11-17,26H2,(H2,27,29,30,31)
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InChIKey
SBLIKFBWCULFJM-UHFFFAOYSA-N
Physicochemical Property
logP
3.668
Rotatable Bonds
10
Heavy Atom Count
34
Polar Areas
106.15
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
9
Complexity
34

"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: 145965543
ChEMBL ID
CHEMBL4212560
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: PT01092, Platelet-derived growth factor receptor alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 188 nM
   TI
   LI
   LO
   TS
Protein ID: PT01204, Receptor-type tyrosine-protein kinase FLT3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  3
1
IC50 = 1 nM
   TI
   LI
   LO
   TS
2
IC50 = 5 nM
   TI
   LI
   LO
   TS
3
IC50 = 6 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000108 CCRF-CEM Homo sapiens (Human)  1
1
GI50 = 3035 nM
   TI
   LI
   LO
   TS
CL000719 BJ [Human fibroblast] Homo sapiens (Human)  1
1
GI50 = 9538 nM
   TI
   LI
   LO
   TS