General Information of the Compound
Compound ID
CP0252602
Compound Name
3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(5-fluoro-6-methoxypyridin-3-yl)imidazo[1,2-a]pyridin-2-amine
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Structure
Formula
C17H15FN8O
Molecular Weight
366.36
Canonical SMILES
COc1ncc(Nc2nc3ccccn3c2-c2nc(C)nc(N)n2)cc1F
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InChI
InChI=1S/C17H15FN8O/c1-9-21-14(25-17(19)22-9)13-15(24-12-5-3-4-6-26(12)13)23-10-7-11(18)16(27-2)20-8-10/h3-8,23H,1-2H3,(H2,19,21,22,25)
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InChIKey
JYIYDFDRQAREDE-UHFFFAOYSA-N
Physicochemical Property
logP
2.36322
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
116.14
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
27

"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: 49835108
SID: 103910069
ChEMBL ID
CHEMBL3618233
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: PT01045, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000102 U-87MG ATCC Homo sapiens (Human)  1
1
IC50 = 86 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 14 nM