General Information of the Compound
Compound ID
CP0941677
Compound Name
N-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)cyclopropanecarboxamide
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Structure
Formula
C15H20N6O
Molecular Weight
300.366
Canonical SMILES
O=C(Nc1ncnc2c1cnn2CCN1CCCC1)C1CC1
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InChI
InChI=1S/C15H20N6O/c22-15(11-3-4-11)19-13-12-9-18-21(14(12)17-10-16-13)8-7-20-5-1-2-6-20/h9-11H,1-8H2,(H,16,17,19,22)
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InChIKey
IRZIVDWWNGIRPS-UHFFFAOYSA-N
Physicochemical Property
logP
1.2706
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
75.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
22

"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: 71223275
ChEMBL ID
CHEMBL4287939
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 = 32731 nM
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