General Information of the Compound
Compound ID
CP0955888
Compound Name
4-(1-methyl-1H-imidazol-4-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidine
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Structure
Formula
C16H21N7
Molecular Weight
311.393
Canonical SMILES
Cn1cnc(-c2ncnc3c2cnn3CCN2CCCCC2)c1
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InChI
InChI=1S/C16H21N7/c1-21-10-14(19-12-21)15-13-9-20-23(16(13)18-11-17-15)8-7-22-5-3-2-4-6-22/h9-12H,2-8H2,1H3
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InChIKey
GZBMRJWOXZRYBW-UHFFFAOYSA-N
Physicochemical Property
logP
1.7127
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
64.66
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
23

"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: 74767288
ChEMBL ID
CHEMBL4284665
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 = 11843 nM
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