General Information of the Compound
Compound ID
CP0649593
Compound Name
N-(3-(4-amino-6-methyl-1,3,5-triazin-2-yl)imidazo[1,2-a]pyridin-2-yl)quinolin-7-amine
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Structure
Formula
C20H16N8
Molecular Weight
368.404
Canonical SMILES
Cc1nc(N)nc(-c2c(Nc3ccc4cccnc4c3)nc3ccccn23)n1
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InChI
InChI=1S/C20H16N8/c1-12-23-18(27-20(21)24-12)17-19(26-16-6-2-3-10-28(16)17)25-14-8-7-13-5-4-9-22-15(13)11-14/h2-11,25H,1H3,(H2,21,23,24,27)
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InChIKey
HEVFJNSHEIITJA-UHFFFAOYSA-N
Physicochemical Property
logP
3.36872
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
106.91
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
28

"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: 67535197
ChEMBL ID
CHEMBL3618236
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 = 18 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 43 nM