General Information of the Compound
Compound ID
CP0173138
Compound Name
N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide
    Show/Hide
Structure
Formula
C25H31N3O3S
Molecular Weight
453.608
Canonical SMILES
Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
    Show/Hide
InChI
InChI=1S/C25H31N3O3S/c1-19-9-10-23-24(26-19)7-4-8-25(23)31-16-15-28-13-11-20(12-14-28)17-21-5-3-6-22(18-21)27-32(2,29)30/h3-10,18,20,27H,11-17H2,1-2H3
    Show/Hide
InChIKey
UZLFJOXUSYBNKZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.24822
Rotatable Bonds
8
Heavy Atom Count
32
Polar Areas
71.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 24865725
SID: 50098450
ChEMBL ID
CHEMBL497963
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 2.512 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2.512 nM
Protein ID: PT01202, 5-hydroxytryptamine receptor 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 1.995 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1.995 nM
Protein ID: PT00827, 5-hydroxytryptamine receptor 1D
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.5012 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.5012 nM