General Information of the Compound
Compound ID
CP0009737
Compound Name
(S)-1-Methyl-2-(3-methyl-isoxazol-5-yl)-pyrrolidinium
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Synonyms
(S)-3-Methyl-5-(1-methyl-2-pyrrolidinyl)isoxazole
(S)-3-methyl-5-(1-methylpyrrolidin-2-yl)isoxazole
147402-53-7
3-methyl-5-(1-methyl-2-pyrrolidinyl)isoxazole
3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole
ABT-418
AC1L3OPH
Abt 418
Abt-418
BDBM50035398
C9H14N2O
CHEMBL274525
DTXSID10163711
ILLGYRJAYAAAEW-QMMMGPOBSA-N
Isoxazole, 3-methyl-5-((2S)-1-methyl-2-pyrrolidinyl)-
Isoxazole, 3-methyl-5-(1-methyl-2-pyrrolidinyl)-, (S)-
Isoxazole, 3-methyl-5-[(2S)-1-methyl-2-pyrrolidinyl]-
SCHEMBL194161
ZINC3786099
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Structure
Formula
C9H14N2O
Molecular Weight
166.224
Canonical SMILES
CN1CCC[C@H]1c1cc(C)no1
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InChI
InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m0/s1
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InChIKey
ILLGYRJAYAAAEW-QMMMGPOBSA-N
CAS
147402-53-7
Physicochemical Property
logP
1.74972
Rotatable Bonds
1
Heavy Atom Count
12
Polar Areas
29.27
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
12

"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: 119380
SID: 15147105
ChEMBL ID
CHEMBL274525
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: PT01846, Neuronal acetylcholine receptor subunit alpha-7
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000030 LCL Orang Asli K28
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 4050 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( ABT-418 )
Drug Name ABT-418
Indication
Alzheimer disease
Discontinued in Phase 2
Target(s)
Neuronal acetylcholine receptor alpha-4 (CHRNA4)
 Target Info 
Agonist
Neuronal acetylcholine receptor beta-2 (CHRNB2)
 Target Info 
Agonist