General Information of the Compound
Compound ID
CP0469910
Compound Name
(3Z)-1-azabicyclo[2.2.1]heptan-3-oneO-[(2E)-pent-2-en-4-ynyl]oxime
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Structure
Formula
C11H14N2O
Molecular Weight
190.246
Canonical SMILES
C#C\C=C\CO\N=C1/CN2CCC1C2
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InChI
InChI=1S/C11H14N2O/c1-2-3-4-7-14-12-11-9-13-6-5-10(11)8-13/h1,3-4,10H,5-9H2/b4-3+,12-11+
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InChIKey
PNGMPCNVGUFXDA-NEVCXRMESA-N
Physicochemical Property
logP
0.8839
Rotatable Bonds
3
Heavy Atom Count
14
Polar Areas
24.83
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
14

"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: 10058347
SID: 15042315
ChEMBL ID
CHEMBL312823
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 216 nM
   TI
   LI
   LO
   TS
2
IC50 = 12600 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)  2
1
IC50 = 519 nM
   TI
   LI
   LO
   TS
2
IC50 = 30200 nM
   TI
   LI
   LO
   TS