General Information of the Compound
Compound ID
CP0416518
Compound Name
(4-methoxyphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
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Structure
Formula
C22H26N2O3
Molecular Weight
366.461
Canonical SMILES
COc1ccc(COC(=O)N(C2CN3CCC2CC3)c2ccccc2)cc1
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InChI
InChI=1S/C22H26N2O3/c1-26-20-9-7-17(8-10-20)16-27-22(25)24(19-5-3-2-4-6-19)21-15-23-13-11-18(21)12-14-23/h2-10,18,21H,11-16H2,1H3
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InChIKey
GEULRCAVYVOGLC-UHFFFAOYSA-N
Physicochemical Property
logP
3.9326
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
42.01
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 155516095
ChEMBL ID
CHEMBL4442996
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: PT01310, Muscarinic acetylcholine receptor M1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 710 nM
   TI
   LI
   LO
   TS
Protein ID: PT01266, Muscarinic acetylcholine receptor M3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 1150 nM
   TI
   LI
   LO
   TS
Protein ID: PT01516, Muscarinic acetylcholine receptor M5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 470 nM
   TI
   LI
   LO
   TS