General Information of the Compound
Compound ID
CP0139206
Compound Name
Arecaidine Propargyl Ester
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Synonyms
2-Propynyl 1-methyl-1,2,5,6-tetrahydro-3-pyridinecarboxylate
35516-99-5
AC1L1D7L
AC1Q62JO
AKOS030566155
Arecaidine propargyl ester
BRD-K23922020-075-01-1
CCG-204231
CHEBI:92418
CHEMBL128365
CTK1B6885
DTXSID30274358
GTPL295
L000114
Lopac-A-140
Lopac0_000136
NCGC00015006-01
NCGC00015006-02
NCGC00015006-03
NCGC00015006-04
NCGC00162072-01
NCGC00162072-02
SCHEMBL13184690
SPHRJZBOFYIKMC-UHFFFAOYSA-N
ZINC25720839
arecaidine propargyl ester
prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
prop-2-ynyl 1-methyl-5,6-dihydro-2H-pyridin
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Structure
Formula
C10H13NO2
Molecular Weight
179.219
Canonical SMILES
CN1CCC=C(C1)C(=O)OCC#C
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InChI
InChI=1S/C10H13NO2/c1-3-7-13-10(12)9-5-4-6-11(2)8-9/h1,5H,4,6-8H2,2H3
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InChIKey
SPHRJZBOFYIKMC-UHFFFAOYSA-N
Physicochemical Property
logP
0.4247
Rotatable Bonds
2
Heavy Atom Count
13
Polar Areas
29.54
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
13

"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: 2229
SID: 15066891
ChEMBL ID
CHEMBL128365
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 1230.27 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01198, Muscarinic acetylcholine receptor M2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 87.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01266, Muscarinic acetylcholine receptor M3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 851.14 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01156, Muscarinic acetylcholine receptor M4
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 977.24 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01516, Muscarinic acetylcholine receptor M5
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 933.25 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( arecaidine propargyl ester )
Drug Name arecaidine propargyl ester
Target(s)
Muscarinic acetylcholine receptor M3 (CHRM3)
 Target Info 
Agonist