General Information of the Compound
Compound ID
CP0487219
Compound Name
N-(1-(2-(azepan-1- yl)ethyl)-1H-pyrazolo[3,4- d]pyrimidin-4-yl)-4,4- difluorocyclohexanecarbox- amide maleate
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Structure
Formula
C20H28F2N6O
Molecular Weight
406.481
Canonical SMILES
FC1(F)CCC(CC1)C(=O)Nc1ncnc2n(CCN3CCCCCC3)ncc12
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InChI
InChI=1S/C20H28F2N6O/c21-20(22)7-5-15(6-8-20)19(29)26-17-16-13-25-28(18(16)24-14-23-17)12-11-27-9-3-1-2-4-10-27/h13-15H,1-12H2,(H,23,24,26,29)
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InChIKey
LWGFCPSEYJLPLN-UHFFFAOYSA-N
Physicochemical Property
logP
3.4663
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
75.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 71223100
ChEMBL ID
CHEMBL4290460
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 = 55 nM
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