General Information of the Compound
Compound ID
CP0395017
Compound Name
1-Aza-bicyclo[2.2.1]heptan-3-one O-but-2-ynyl-oxime
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Structure
Formula
C10H14N2O
Molecular Weight
178.235
Canonical SMILES
CC#CCO\N=C1/CN2CCC1C2
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InChI
InChI=1S/C10H14N2O/c1-2-3-6-13-11-10-8-12-5-4-9(10)7-12/h9H,4-8H2,1H3/b11-10+
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InChIKey
YZYSRFCRVIIRAE-ZHACJKMWSA-N
Physicochemical Property
logP
0.7178
Rotatable Bonds
2
Heavy Atom Count
13
Polar Areas
24.83
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: 10397356
SID: 15413471
ChEMBL ID
CHEMBL354738
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
EC50 = 1900 nM
   TI
   LI
   LO
   TS
2
IC50 = 5810 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)  1
1
IC50 = 1700 nM
   TI
   LI
   LO
   TS
Protein ID: PT01266, Muscarinic acetylcholine receptor M3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000289 SK-N-SH Homo sapiens (Human)  1
1
EC50 = 8800 nM
   TI
   LI
   LO
   TS