General Information of the Compound
Compound ID
CP0374204
Compound Name
1-Methyl-5-(3-methyl-[1,2,4]oxadiazol-5-yl)-1,2,3,6-tetrahydro-pyridine
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Structure
Formula
C9H13N3O
Molecular Weight
179.223
Canonical SMILES
CN1CCC=C(C1)c1nc(C)no1
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InChI
InChI=1S/C9H13N3O/c1-7-10-9(13-11-7)8-4-3-5-12(2)6-8/h4H,3,5-6H2,1-2H3
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InChIKey
BKFJSSZEZLOHAQ-UHFFFAOYSA-N
Physicochemical Property
logP
1.09692
Rotatable Bonds
1
Heavy Atom Count
13
Polar Areas
42.16
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 14235519
ChEMBL ID
CHEMBL12378
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: PT03415, Muscarinic acetylcholine receptor M1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000398 A-9 Mus musculus (Mouse)  3
1
EC50 = 12000 nM
   TI
   LI
   LO
   TS
2
Ki = 0.589 nM
   TI
   LI
   LO
   TS
3
Ki = 1.05 nM
   TI
   LI
   LO
   TS
Protein ID: PT06153, Muscarinic acetylcholine receptor M3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000398 A-9 Mus musculus (Mouse)  1
1
EC50 = 2800 nM
   TI
   LI
   LO
   TS