General Information of the Compound
Compound ID
CP0050359
Compound Name
4-(1-benzyl-1H-imidazol-2-yl)-N,4-diphenylpiperidine-1-sulfonamide
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Structure
Formula
C27H28N4O2S
Molecular Weight
472.614
Canonical SMILES
O=S(=O)(Nc1ccccc1)N1CCC(CC1)(c1nccn1Cc1ccccc1)c1ccccc1
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InChI
InChI=1S/C27H28N4O2S/c32-34(33,29-25-14-8-3-9-15-25)31-19-16-27(17-20-31,24-12-6-2-7-13-24)26-28-18-21-30(26)22-23-10-4-1-5-11-23/h1-15,18,21,29H,16-17,19-20,22H2
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InChIKey
FBLAYKAWVSYTGT-UHFFFAOYSA-N
Physicochemical Property
logP
4.6702
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
67.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 10183838
SID: 15179322
ChEMBL ID
CHEMBL199518
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
CL000049 C6 Rattus norvegicus (Rat)  1
1
EC50 = 832 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 3.2 nM