General Information of the Compound
Compound ID
CP0177940
Compound Name
3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(6-methoxypyridin-3-yl)imidazo[1,2-a]pyridin-2-amine
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Structure
Formula
C17H16N8O
Molecular Weight
348.37
Canonical SMILES
COc1ccc(Nc2nc3ccccn3c2-c2nc(C)nc(N)n2)cn1
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InChI
InChI=1S/C17H16N8O/c1-10-20-15(24-17(18)21-10)14-16(23-12-5-3-4-8-25(12)14)22-11-6-7-13(26-2)19-9-11/h3-9,22H,1-2H3,(H2,18,20,21,24)
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InChIKey
GMDFBJKMPHZUTJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.22412
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
116.14
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
26

"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: 49835106
SID: 103910067
ChEMBL ID
CHEMBL3618231
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 = 40 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 29 nM