General Information of the Compound
Compound ID
CP0494556
Compound Name
N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]-4-sulfamoylbenzamide
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Structure
Formula
C20H23N5O3S
Molecular Weight
413.503
Canonical SMILES
NS(=O)(=O)c1ccc(cc1)C(=O)Nc1nc2ccccc2n1CCN1CCCC1
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InChI
InChI=1S/C20H23N5O3S/c21-29(27,28)16-9-7-15(8-10-16)19(26)23-20-22-17-5-1-2-6-18(17)25(20)14-13-24-11-3-4-12-24/h1-2,5-10H,3-4,11-14H2,(H2,21,27,28)(H,22,23,26)
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InChIKey
BBWSGQDBKFSUIV-UHFFFAOYSA-N
Physicochemical Property
logP
2.0318
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
110.32
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 118725836
ChEMBL ID
CHEMBL3393987
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: PT00983, Kappa-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 2950 nM
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