General Information of the Compound
Compound ID
CP0941683
Compound Name
4-(4-fluoro-2-methoxyphenyl)-1-(2-(piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidine
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Structure
Formula
C19H22FN5O
Molecular Weight
355.417
Canonical SMILES
COc1cc(F)ccc1-c1ncnc2c1cnn2CCN1CCCCC1
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InChI
InChI=1S/C19H22FN5O/c1-26-17-11-14(20)5-6-15(17)18-16-12-23-25(19(16)22-13-21-18)10-9-24-7-3-2-4-8-24/h5-6,11-13H,2-4,7-10H2,1H3
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InChIKey
AKKHAWGBHNXUOY-UHFFFAOYSA-N
Physicochemical Property
logP
3.1269
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
56.07
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 74767286
ChEMBL ID
CHEMBL4288924
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 = 39 nM
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