General Information of the Compound
Compound ID
CP0505881
Compound Name
N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-(3-methyl-1-piperidin-1-ylpentan-3-yl)cyclohexanecarboxamide
    Show/Hide
Synonyms
PMID27788040-Compound-5b
    Show/Hide
Structure
Formula
C29H43N3O2
Molecular Weight
465.682
Canonical SMILES
CCC(C)(CCN1CCCCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
    Show/Hide
InChI
InChI=1S/C29H43N3O2/c1-4-29(2,17-20-31-18-11-6-12-19-31)32(28(34)23-13-7-5-8-14-23)22-25-21-24-15-9-10-16-26(24)30(3)27(25)33/h9-10,15-16,21,23H,4-8,11-14,17-20,22H2,1-3H3
    Show/Hide
InChIKey
LQTUVTFQPOMQHL-UHFFFAOYSA-N
Physicochemical Property
logP
5.4921
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
45.55
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
34

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 49862986
ChEMBL ID
CHEMBL1210244
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PMID27788040-Compound-5b )
Drug Name PMID27788040-Compound-5b
Company MERCK SHARP & DOHME CORP. BARROW, James, C. BILODEAU, Mark, T. COX, Christopher, D. HARTNETT, John, C. KETT, Nathan, R. LI, Yiwei MANLEY, Peter MELAMED, Jeffrey SHIPE, William, D. TROTTER, B. Wesley ZARTMAN, Amy, E
Target(s)
Neuropeptide S receptor (NPSR)
 Target Info 
Antagonist