General Information of the Compound
Compound ID
CP0169312
Compound Name
1-[(2-indol-1-yl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]-N,N-dimethylpiperidin-4-amine
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Structure
Formula
C26H32N6OS
Molecular Weight
476.65
Canonical SMILES
CN(C)C1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-n2ccc3ccccc23)CC1
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InChI
InChI=1S/C26H32N6OS/c1-29(2)20-8-10-30(11-9-20)18-21-17-22-24(34-21)25(31-13-15-33-16-14-31)28-26(27-22)32-12-7-19-5-3-4-6-23(19)32/h3-7,12,17,20H,8-11,13-16,18H2,1-2H3
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InChIKey
ZNMFZCVNFSWQQP-UHFFFAOYSA-N
Physicochemical Property
logP
3.9978
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
49.66
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
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: 49820977
SID: 103803423
ChEMBL ID
CHEMBL2165496
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
CL000531 Ri-1 Homo sapiens (Human)  1
1
IC50 = 420 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 10 nM