General Information of the Compound
Compound ID
CP0378191
Compound Name
1'-cyclooctylmethyl-1-ethyl-6-methoxyspiro[2,3-dihydro-1H-indole-3,4'-(hexahydropyridine)]-2-one
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Structure
Formula
C24H36N2O2
Molecular Weight
384.564
Canonical SMILES
CCN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccc(OC)cc12
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InChI
InChI=1S/C24H36N2O2/c1-3-26-22-17-20(28-2)11-12-21(22)24(23(26)27)13-15-25(16-14-24)18-19-9-7-5-4-6-8-10-19/h11-12,17,19H,3-10,13-16,18H2,1-2H3
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InChIKey
SAENFLUGFXJZCR-UHFFFAOYSA-N
Physicochemical Property
logP
4.7558
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
32.78
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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: 15983067
SID: 24262090
ChEMBL ID
CHEMBL199095
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: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1460 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
IC50 = 2750 nM
   TI
   LI
   LO
   TS