General Information of the Compound
Compound ID
CP0453821
Compound Name
3-Phenyl-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1H-pyrazin-2-one
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Structure
Formula
C22H23N3O
Molecular Weight
345.446
Canonical SMILES
O=c1c(nccn1C(CN1CCCC1)c1ccccc1)-c1ccccc1
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InChI
InChI=1S/C22H23N3O/c26-22-21(19-11-5-2-6-12-19)23-13-16-25(22)20(17-24-14-7-8-15-24)18-9-3-1-4-10-18/h1-6,9-13,16,20H,7-8,14-15,17H2
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InChIKey
OCWVGZOWVIJLAB-UHFFFAOYSA-N
Physicochemical Property
logP
3.5955
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
38.13
Hydrogen Bond Donor Count
0
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: 44269766
ChEMBL ID
CHEMBL14734
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2450 nM
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