General Information of the Compound
Compound ID
CP0528954
Compound Name
N-(1-(4-(4-tert- butylpiperidin-1-yl)butyl)- 1H-pyrazolo[3,4- d]pyrimidin-4- yl)pivalamide maleate
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Structure
Formula
C23H38N6O
Molecular Weight
414.598
Canonical SMILES
CC(C)(C)C1CCN(CCCCn2ncc3c(NC(=O)C(C)(C)C)ncnc23)CC1
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InChI
InChI=1S/C23H38N6O/c1-22(2,3)17-9-13-28(14-10-17)11-7-8-12-29-20-18(15-26-29)19(24-16-25-20)27-21(30)23(4,5)6/h15-17H,7-14H2,1-6H3,(H,24,25,27,30)
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InChIKey
AAHDLHPMFYUMJL-UHFFFAOYSA-N
Physicochemical Property
logP
4.3492
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
75.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 71225970
ChEMBL ID
CHEMBL4288681
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 = 946 nM
   TI
   LI
   LO
   TS