General Information of the Compound
Compound ID
CP0378645
Compound Name
1-[3-[4-(9-hydroxynonyl)piperidin-1-yl]propyl]-3,4-dihydroquinolin-2-one
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Structure
Formula
C26H42N2O2
Molecular Weight
414.634
Canonical SMILES
OCCCCCCCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1
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InChI
InChI=1S/C26H42N2O2/c29-22-9-5-3-1-2-4-6-11-23-16-20-27(21-17-23)18-10-19-28-25-13-8-7-12-24(25)14-15-26(28)30/h7-8,12-13,23,29H,1-6,9-11,14-22H2
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InChIKey
AWEBVNCNTLOVSN-UHFFFAOYSA-N
Physicochemical Property
logP
5.181
Rotatable Bonds
13
Heavy Atom Count
30
Polar Areas
43.78
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 118719928
ChEMBL ID
CHEMBL3354075
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
CL000025 HEK-293T Homo sapiens (Human)  4
1
EC50 = 295.12 nM
   TI
   LI
   LO
   TS
2
IC50 = 489.78 nM
   TI
   LI
   LO
   TS
3
IC50 = 10000 nM
   TI
   LI
   LO
   TS
4
IC50 = 19498.45 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 281.84 nM
   TI
   LI
   LO
   TS
Protein ID: PT01198, Muscarinic acetylcholine receptor M2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 213.8 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 = 199.53 nM
   TI
   LI
   LO
   TS
Protein ID: PT01156, Muscarinic acetylcholine receptor M4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  3
1
IC50 = 588.84 nM
   TI
   LI
   LO
   TS
2
IC50 = 812.83 nM
   TI
   LI
   LO
   TS
3
IC50 = 3630.78 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 154.88 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 = 851.14 nM
   TI
   LI
   LO
   TS