General Information of the Compound
Compound ID
CP0126151
Compound Name
5-ethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
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Structure
Formula
C20H21F3N4O2S
Molecular Weight
438.475
Canonical SMILES
CCc1nc(=O)c2sc(nc2n1Cc1cccc(c1C)C(F)(F)F)N1CCOCC1
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InChI
InChI=1S/C20H21F3N4O2S/c1-3-15-24-18(28)16-17(25-19(30-16)26-7-9-29-10-8-26)27(15)11-13-5-4-6-14(12(13)2)20(21,22)23/h4-6H,3,7-11H2,1-2H3
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InChIKey
KOXJQSYGFJCMKS-UHFFFAOYSA-N
Physicochemical Property
logP
3.62752
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
60.25
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
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).

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PubChem ID
CID: 66780100
ChEMBL ID
CHEMBL2089108
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: PT01033, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000196 MDA-MB-468 Homo sapiens (Human)  1
1
EC50 = 16 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.5 nM