General Information of the Compound
Compound ID
CP0897153
Compound Name
N-Me-bicuculline
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Synonyms
(5s)-6,6-dimethyl-5-[(6r)-6-methyl-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
(6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-methylfuro[3,4-g][1,3]benzodioxol-8-one chloride
71538-43-7
AC1L3X24
AC1Q1SMD
C21H20NO6.Cl
CTK8E0474
DTXSID20276265
LS-174735
N-methylbicuculline
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Structure
Formula
C21H20ClNO6
Molecular Weight
417.845
Canonical SMILES
C[N+]1(C)CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3.[Cl-]
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InChI
InChI=1S/C21H20NO6.ClH/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19;/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3;1H/q+1;/p-1/t18-,19+;/m0./s1
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InChIKey
RLJKFAMYSYWMND-GRTNUQQKSA-M
Physicochemical Property
logP
-0.2667
Rotatable Bonds
1
Heavy Atom Count
29
Polar Areas
63.22
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 10047593
SID: 15031081
ChEMBL ID
CHEMBL558625
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: PT02468, Small conductance calcium-activated potassium channel protein 3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 7000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 4400 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( N-methylbicuculline )
Drug Name N-methylbicuculline