General Information of the Compound
Compound ID
CP0903008
Compound Name
N-(1-(2-(4-methylpiperazin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)pivalamide
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Structure
Formula
C17H27N7O
Molecular Weight
345.451
Canonical SMILES
CN1CCN(CCn2ncc3c(NC(=O)C(C)(C)C)ncnc32)CC1
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InChI
InChI=1S/C17H27N7O/c1-17(2,3)16(25)21-14-13-11-20-24(15(13)19-12-18-14)10-9-23-7-5-22(4)6-8-23/h11-12H,5-10H2,1-4H3,(H,18,19,21,25)
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InChIKey
GVEXLXJHWONLNS-UHFFFAOYSA-N
Physicochemical Property
logP
1.0583
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
79.18
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
25

"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: 71225600
ChEMBL ID
CHEMBL4284105
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 = 42923 nM
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