General Information of the Compound
Compound ID
CP0468741
Compound Name
[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate
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Structure
Formula
C31H24ClF3N4O4S
Molecular Weight
641.071
Canonical SMILES
FC(F)(F)c1cc(ccc1Cl)C(=O)N1CCC(CC1)n1cncc1-c1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
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InChI
InChI=1S/C31H24ClF3N4O4S/c32-27-9-6-21(16-26(27)31(33,34)35)30(40)38-14-11-23(12-15-38)39-19-37-18-28(39)20-4-7-24(8-5-20)43-44(41,42)29-3-1-2-22-17-36-13-10-25(22)29/h1-10,13,16-19,23H,11-12,14-15H2
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InChIKey
GDXSENVZZJUFPH-UHFFFAOYSA-N
Physicochemical Property
logP
7.0155
Rotatable Bonds
6
Heavy Atom Count
44
Polar Areas
94.39
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
44

"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: 142737924
ChEMBL ID
CHEMBL4559257
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
CL000040 THP-1 Homo sapiens (Human)  1
1
IC50 = 22 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 45 nM
   TI
   LI
   LO
   TS