General Information of the Compound
Compound ID
CP0528961
Compound Name
4-(2,5-dimethyl-1H-pyrrol-1-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidine
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Structure
Formula
C18H24N6
Molecular Weight
324.432
Canonical SMILES
Cc1ccc(C)n1-c1ncnc2n(CCN3CCCCC3)ncc12
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InChI
InChI=1S/C18H24N6/c1-14-6-7-15(2)24(14)18-16-12-21-23(17(16)19-13-20-18)11-10-22-8-4-3-5-9-22/h6-7,12-13H,3-5,8-11H2,1-2H3
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InChIKey
GMZKXCQBWRTBDO-UHFFFAOYSA-N
Physicochemical Property
logP
2.71974
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
51.77
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
24

"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: 71225558
ChEMBL ID
CHEMBL4294931
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 = 740 nM
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