General Information of the Compound
Compound ID
CP0461842
Compound Name
3-[1,4']Bipiperidinyl-1'-ylmethyl-2-phenyl-quinoline-4-carboxylic acid (1-cyclohexyl-ethyl)-amide
    Show/Hide
Structure
Formula
C35H46N4O
Molecular Weight
538.78
Canonical SMILES
C[C@H](NC(=O)c1c(CN2CCC(CC2)N2CCCCC2)c(nc2ccccc12)-c1ccccc1)C1CCCCC1
    Show/Hide
InChI
InChI=1S/C35H46N4O/c1-26(27-13-5-2-6-14-27)36-35(40)33-30-17-9-10-18-32(30)37-34(28-15-7-3-8-16-28)31(33)25-38-23-19-29(20-24-38)39-21-11-4-12-22-39/h3,7-10,15-18,26-27,29H,2,4-6,11-14,19-25H2,1H3,(H,36,40)/t26-/m0/s1
    Show/Hide
InChIKey
PDGYBCXJKZHOPO-SANMLTNESA-N
Physicochemical Property
logP
7.0507
Rotatable Bonds
7
Heavy Atom Count
40
Polar Areas
48.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
40

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 9830361
SID: 15756337
ChEMBL ID
CHEMBL47739
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: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 1320 nM
   TI
   LI
   LO
   TS
Protein ID: PT01199, Neuromedin-K receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Kd = 1.995 nM
   TI
   LI
   LO
   TS
Protein ID: PT01290, Substance-K receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Kd = 10 nM
   TI
   LI
   LO
   TS