General Information of the Compound
Compound ID
CP0483531
Compound Name
[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] 3-cyanobenzenesulfonate
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Structure
Formula
C29H22ClF3N4O4S
Molecular Weight
615.033
Canonical SMILES
FC(F)(F)c1cc(ccc1Cl)C(=O)N1CCC(CC1)n1cncc1-c1ccc(OS(=O)(=O)c2cccc(c2)C#N)cc1
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InChI
InChI=1S/C29H22ClF3N4O4S/c30-26-9-6-21(15-25(26)29(31,32)33)28(38)36-12-10-22(11-13-36)37-18-35-17-27(37)20-4-7-23(8-5-20)41-42(39,40)24-3-1-2-19(14-24)16-34/h1-9,14-15,17-18,22H,10-13H2
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InChIKey
MBDOUBSVLDFMDA-UHFFFAOYSA-N
Physicochemical Property
logP
6.33898
Rotatable Bonds
6
Heavy Atom Count
42
Polar Areas
105.29
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
42

"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: 142737953
ChEMBL ID
CHEMBL4529050
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 = 4.28 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 73 nM
   TI
   LI
   LO
   TS