General Information of the Compound
Compound ID
CP0445044
Compound Name
2-phenyl-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]acetamide
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Structure
Formula
C21H24N4O
Molecular Weight
348.45
Canonical SMILES
O=C(Cc1ccccc1)Nc1nc2ccccc2n1CCN1CCCC1
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InChI
InChI=1S/C21H24N4O/c26-20(16-17-8-2-1-3-9-17)23-21-22-18-10-4-5-11-19(18)25(21)15-14-24-12-6-7-13-24/h1-5,8-11H,6-7,12-16H2,(H,22,23,26)
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InChIKey
BKYWONSHBPAJKO-UHFFFAOYSA-N
Physicochemical Property
logP
3.3133
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
50.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 118725740
ChEMBL ID
CHEMBL3393880
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 = 1400 nM
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