General Information of the Compound
Compound ID
CP0568764
Compound Name
[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzenesulfonate
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Structure
Formula
C28H23ClF3N3O4S
Molecular Weight
590.023
Canonical SMILES
FC(F)(F)c1cc(ccc1Cl)C(=O)N1CCC(CC1)n1cncc1-c1ccc(OS(=O)(=O)c2ccccc2)cc1
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InChI
InChI=1S/C28H23ClF3N3O4S/c29-25-11-8-20(16-24(25)28(30,31)32)27(36)34-14-12-21(13-15-34)35-18-33-17-26(35)19-6-9-22(10-7-19)39-40(37,38)23-4-2-1-3-5-23/h1-11,16-18,21H,12-15H2
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InChIKey
ZMUBNFUZQXPTCY-UHFFFAOYSA-N
Physicochemical Property
logP
6.4673
Rotatable Bonds
6
Heavy Atom Count
40
Polar Areas
81.5
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
40

"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: 142737906
ChEMBL ID
CHEMBL4588622
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 = 702 nM
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