General Information of the Compound
Compound ID
CP0025106
Compound Name
4-amino-6-[[(1S)-1-[6-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
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Structure
Formula
C25H27N7OS
Molecular Weight
473.606
Canonical SMILES
C[C@H](Nc1ncnc(N)c1C#N)c1cc2scc(C)n2c(=O)c1Cc1cccc(CN(C)C)c1
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InChI
InChI=1S/C25H27N7OS/c1-15-13-34-22-10-19(16(2)30-24-21(11-26)23(27)28-14-29-24)20(25(33)32(15)22)9-17-6-5-7-18(8-17)12-31(3)4/h5-8,10,13-14,16H,9,12H2,1-4H3,(H3,27,28,29,30)/t16-/m0/s1
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InChIKey
QELDSOIUAJIEGL-INIZCTEOSA-N
Physicochemical Property
logP
3.7388
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
112.34
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
34

"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: 137656507
ChEMBL ID
CHEMBL4104746
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: PT00999, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000182 JeKo-1 Homo sapiens (Human)  1
1
IC50 = 1.585 nM
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