General Information of the Compound
Compound ID
CP0009095
Compound Name
(3E)-3-[(2,4-DIMETHOXYPHENYL)METHYLIDENE]-3,4,5,6-TETRAHYDRO-2,3'-BIPYRIDINE
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Synonyms
(E)-3-((2,4-Dimethoxyphenyl)methylene)-3,4,5,6-tetrahydro-2,3'-bipyridine dihydrochloride
2,3'-Bipyridine, 3-((2,4-dimethoxyphenyl)methylene)-3,4,5,6-tetrahydro-, dihydrochloride, (E)-
3-(2,4-Dimethoxybenzylidene)anabaseine dihydrochloride
AC1O5PJQ
AN-16572
BC654014
CS-5486
DMBX-A
DMBX-anabaseine
DMXB-A
DMXB-Anabaseine
DMXBA
GTS-21
GTS-21 (dihydrochloride)
GTS-21, &gt
Gts 21
Gts-21
HY-14564A
LS-173500
SB16826
SCHEMBL12274790
SCHEMBL2561893
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Structure
Formula
C19H20N2O2
Molecular Weight
308.381
Canonical SMILES
COc1ccc(\C=C2/CCCN=C2c2cccnc2)c(OC)c1
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InChI
InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+
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InChIKey
RPYWXZCFYPVCNQ-RVDMUPIBSA-N
CAS
148372-04-7
Physicochemical Property
logP
3.7653
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
43.71
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 5310985
SID: 14898738
ChEMBL ID
CHEMBL134713
DrugBank ID
DB05708
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: PT03245, Acetylcholine-binding protein
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Kd = 19 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01846, Neuronal acetylcholine receptor subunit alpha-7
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000033 GH3
 Cell Line Info 
Rattus norvegicus (Rat)  1
1
EC50 = 1995.26 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 158 nM
Clinical Information about the Compound
Drug 1 ( GTS-21 )
Drug Name GTS-21
Indication
Parkinson disease
Phase 2
Target(s)
Neuronal acetylcholine receptor alpha-7 (CHRNA7)
 Target Info 
Agonist