General Information of the Compound
Compound ID
CP0409712
Compound Name
1-(1-Phenyl-2-pyrrolidin-1-yl-ethyl)-3-p-tolylamino-1H-pyridin-2-one
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Structure
Formula
C24H27N3O
Molecular Weight
373.5
Canonical SMILES
Cc1ccc(Nc2cccn(C(CN3CCCC3)c3ccccc3)c2=O)cc1
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InChI
InChI=1S/C24H27N3O/c1-19-11-13-21(14-12-19)25-22-10-7-17-27(24(22)28)23(18-26-15-5-6-16-26)20-8-3-2-4-9-20/h2-4,7-14,17,23,25H,5-6,15-16,18H2,1H3
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InChIKey
JLCLSMWGDDQREJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.58552
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
37.27
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 44269895
ChEMBL ID
CHEMBL14905
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: PT01200, Delta-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
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 = 94 nM
   TI
   LI
   LO
   TS