General Information of the Compound
Compound ID
CP0424309
Compound Name
N-(5-aminopentyl)-2-naphthalen-2-yloxy-N-spiro[5.5]undec-9-en-3-ylacetamide
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Structure
Formula
C28H38N2O2
Molecular Weight
434.624
Canonical SMILES
NCCCCCN(C1CCC2(CCC=CC2)CC1)C(=O)COc1ccc2ccccc2c1
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InChI
InChI=1S/C28H38N2O2/c29-19-7-2-8-20-30(25-13-17-28(18-14-25)15-5-1-6-16-28)27(31)22-32-26-12-11-23-9-3-4-10-24(23)21-26/h1,3-5,9-12,21,25H,2,6-8,13-20,22,29H2
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InChIKey
INNLZENSZBQEAB-UHFFFAOYSA-N
Physicochemical Property
logP
5.8453
Rotatable Bonds
9
Heavy Atom Count
32
Polar Areas
55.56
Hydrogen Bond Donor Count
1
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: 44434666
ChEMBL ID
CHEMBL235356
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: PT01325, Melanocortin receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 3700 nM
   TI
   LI
   LO
   TS
Protein ID: PT00914, Melanocortin receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 5900 nM
   TI
   LI
   LO
   TS
Protein ID: PT01804, Melanocortin receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 8000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01440, Melanocyte-stimulating hormone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000087 B16 Mus musculus (Mouse)  1
1
Ki = 7400 nM
   TI
   LI
   LO
   TS