General Information of the Compound
Compound ID
CP0945591
Compound Name
N-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)cyclobutanecarboxamide
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Structure
Formula
C16H22N6O
Molecular Weight
314.393
Canonical SMILES
O=C(Nc1ncnc2c1cnn2CCN1CCCC1)C1CCC1
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InChI
InChI=1S/C16H22N6O/c23-16(12-4-3-5-12)20-14-13-10-19-22(15(13)18-11-17-14)9-8-21-6-1-2-7-21/h10-12H,1-9H2,(H,17,18,20,23)
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InChIKey
MOSADMOJFKTQEP-UHFFFAOYSA-N
Physicochemical Property
logP
1.6607
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
75.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 71223393
ChEMBL ID
CHEMBL4280031
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 = 716 nM
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