General Information of the Compound
Compound ID
CP0893172
Compound Name
4-phenyl-1-[2-(piperidin-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidine
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Structure
Formula
C18H21N5
Molecular Weight
307.401
Canonical SMILES
c1ccc(-c2ncnc3c2cnn3CCN2CCCCC2)cc1
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InChI
InChI=1S/C18H21N5/c1-3-7-15(8-4-1)17-16-13-21-23(18(16)20-14-19-17)12-11-22-9-5-2-6-10-22/h1,3-4,7-8,13-14H,2,5-6,9-12H2
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InChIKey
DQNNPUXVTJZUSP-UHFFFAOYSA-N
Physicochemical Property
logP
2.9792
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
46.84
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 74766963
ChEMBL ID
CHEMBL4280217
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 = 100 nM
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