General Information of the Compound
Compound ID
CP0578239
Compound Name
7-methyl-2-[(7-methylcinnolin-6-yl)amino]-9-(1-methylpiperidin-4-yl)purin-8-one
    Show/Hide
Structure
Formula
C21H24N8O
Molecular Weight
404.478
Canonical SMILES
CN1CCC(CC1)n1c2nc(Nc3cc4ccnnc4cc3C)ncc2n(C)c1=O
    Show/Hide
InChI
InChI=1S/C21H24N8O/c1-13-10-17-14(4-7-23-26-17)11-16(13)24-20-22-12-18-19(25-20)29(21(30)28(18)3)15-5-8-27(2)9-6-15/h4,7,10-12,15H,5-6,8-9H2,1-3H3,(H,22,24,25)
    Show/Hide
InChIKey
IWUSAMFKHBZSJS-UHFFFAOYSA-N
Physicochemical Property
logP
2.39192
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
93.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 153374029
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: PT00955, DNA-dependent protein kinase catalytic subunit
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 2088 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 15 nM
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 > 40000 nM
   TI
   LI
   LO
   TS