General Information of the Compound
Compound ID
CP0949306
Compound Name
4-(6-methoxypyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidine
    Show/Hide
Structure
Formula
C18H22N6O
Molecular Weight
338.415
Canonical SMILES
COc1ccc(-c2ncnc3c2cnn3CCN2CCCCC2)cn1
    Show/Hide
InChI
InChI=1S/C18H22N6O/c1-25-16-6-5-14(11-19-16)17-15-12-22-24(18(15)21-13-20-17)10-9-23-7-3-2-4-8-23/h5-6,11-13H,2-4,7-10H2,1H3
    Show/Hide
InChIKey
RROPYJPWANRURB-UHFFFAOYSA-N
Physicochemical Property
logP
2.3828
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
68.96
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
25

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 145986754
ChEMBL ID
CHEMBL4293310
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: PT01509, Sigma non-opioid intracellular receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 38293 nM
   TI
   LI
   LO
   TS