General Information of the Compound
Compound ID
CP0379051
Compound Name
[4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
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Structure
Formula
C33H34N4O5S
Molecular Weight
598.725
Canonical SMILES
O=C1NC(=O)N(CCC2CCN(Cc3ccccc3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
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InChI
InChI=1S/C33H34N4O5S/c38-32-30(37(33(39)35-32)20-16-24-14-18-36(19-15-24)23-26-5-2-1-3-6-26)21-25-9-11-28(12-10-25)42-43(40,41)31-8-4-7-27-22-34-17-13-29(27)31/h1-13,17,22,24,30H,14-16,18-21,23H2,(H,35,38,39)
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InChIKey
LATVSSPVIUYXJY-UHFFFAOYSA-N
Physicochemical Property
logP
4.7677
Rotatable Bonds
10
Heavy Atom Count
43
Polar Areas
108.91
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
43

"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: 71465300
SID: 163427484
ChEMBL ID
CHEMBL3415307
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: PT01449, P2X purinoceptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 5730 nM
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