General Information of the Compound
Compound ID
CP0414922
Compound Name
3-Allyl-8-(5,8-dichloro-1,2,3,4-tetrahydro-naphthalen-2-yl)-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
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Structure
Formula
C26H29Cl2N3O
Molecular Weight
470.444
Canonical SMILES
Clc1ccc(Cl)c2CC(CCc12)N1CCC2(CC1)N(CN(CC=C)C2=O)c1ccccc1
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InChI
InChI=1S/C26H29Cl2N3O/c1-2-14-30-18-31(19-6-4-3-5-7-19)26(25(30)32)12-15-29(16-13-26)20-8-9-21-22(17-20)24(28)11-10-23(21)27/h2-7,10-11,20H,1,8-9,12-18H2
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InChIKey
CAHRJFAYDOYKDX-UHFFFAOYSA-N
Physicochemical Property
logP
5.1776
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
26.79
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
32

"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: 10504545
SID: 15529538
ChEMBL ID
CHEMBL283265
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
Ki = 26.2 nM
   TI
   LI
   LO
   TS
Protein ID: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 5.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT01360, Nociceptin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 6.8 nM
   TI
   LI
   LO
   TS