General Information of the Compound
Compound ID
CP0384913
Compound Name
1-Phenyl-8-(1,2,3,4-tetrahydro-naphthalen-1-yl)-1,3,8-triaza-spiro[4.5]decan-4-one
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Structure
Formula
C23H27N3O
Molecular Weight
361.489
Canonical SMILES
O=C1NCN(c2ccccc2)C11CCN(CC1)C1CCCc2ccccc12
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InChI
InChI=1S/C23H27N3O/c27-22-23(26(17-24-22)19-9-2-1-3-10-19)13-15-25(16-14-23)21-12-6-8-18-7-4-5-11-20(18)21/h1-5,7,9-11,21H,6,8,12-17H2,(H,24,27)
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InChIKey
NKJVDKFKDYMREK-UHFFFAOYSA-N
Physicochemical Property
logP
3.4925
Rotatable Bonds
2
Heavy Atom Count
27
Polar Areas
35.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 9947044
SID: 14921543
ChEMBL ID
CHEMBL27460
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
Ki = 480 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 3511 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
Ki = 10.7 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 65 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 = 12.8 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 346 nM
   TI
   LI
   LO
   TS
Protein ID: PT01360, Nociceptin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 1.4 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2.1 nM
   TI
   LI
   LO
   TS