General Information of the Compound
Compound ID
CP0579416
Compound Name
9-[(3R,4S)-4-fluoropyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
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Structure
Formula
C20H20FN7O
Molecular Weight
393.426
Canonical SMILES
Cc1cc2ncccc2cc1Nc1ncc2n(C)c(=O)n([C@@H]3CNC[C@@H]3F)c2n1
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InChI
InChI=1S/C20H20FN7O/c1-11-6-15-12(4-3-5-23-15)7-14(11)25-19-24-10-17-18(26-19)28(20(29)27(17)2)16-9-22-8-13(16)21/h3-7,10,13,16,22H,8-9H2,1-2H3,(H,24,25,26)/t13-,16+/m0/s1
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InChIKey
VHGGSMHLKWIQAF-XJKSGUPXSA-N
Physicochemical Property
logP
2.21262
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
89.66
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
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: 168275494
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 = 1056 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.7 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