General Information of the Compound
Compound ID
CP0487866
Compound Name
N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[1-(2-morpholin-4-ylethyl)cyclohexyl]cyclohexanecarboxamide
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Structure
Formula
C30H43N3O3
Molecular Weight
493.692
Canonical SMILES
Cn1c2ccccc2cc(CN(C(=O)C2CCCCC2)C2(CCN3CCOCC3)CCCCC2)c1=O
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InChI
InChI=1S/C30H43N3O3/c1-31-27-13-7-6-12-25(27)22-26(28(31)34)23-33(29(35)24-10-4-2-5-11-24)30(14-8-3-9-15-30)16-17-32-18-20-36-21-19-32/h6-7,12-13,22,24H,2-5,8-11,14-21,23H2,1H3
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InChIKey
CFAZSYQAAMGBBF-UHFFFAOYSA-N
Physicochemical Property
logP
4.8726
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
54.78
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
36

"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: 49863071
ChEMBL ID
CHEMBL1210412
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: PT05857, Neuropeptide S receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 398 nM
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