General Information of the Compound
Compound ID
CP0545557
Compound Name
3-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propyl]-1H-benzimidazol-2-one
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Structure
Formula
C20H23FN4O3S
Molecular Weight
418.494
Canonical SMILES
Fc1ccc(cc1)S(=O)(=O)N1CCN(CCCn2c3ccccc3[nH]c2=O)CC1
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InChI
InChI=1S/C20H23FN4O3S/c21-16-6-8-17(9-7-16)29(27,28)24-14-12-23(13-15-24)10-3-11-25-19-5-2-1-4-18(19)22-20(25)26/h1-2,4-9H,3,10-15H2,(H,22,26)
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InChIKey
YWNZZFDOQUPFDM-UHFFFAOYSA-N
Physicochemical Property
logP
1.8653
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
78.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 168291640
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
CL000186 RPMI-8226 Homo sapiens (Human)  1
1
IC50 > 10000 nM
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