General Information of the Compound
Compound ID
CP0853783
Compound Name
12-[4-(1-Methyl-1,2,5,6-tetrahydro-pyridin-3-yl)-[1,2,5]thiadiazol-3-yloxy]-dodecan-1-ol hydrochloride
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Structure
Formula
C20H36ClN3O2S
Molecular Weight
418.047
Canonical SMILES
CN1CCC=C(c2nsnc2OCCCCCCCCCCCCO)C1.Cl
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InChI
InChI=1S/C20H35N3O2S.ClH/c1-23-14-12-13-18(17-23)19-20(22-26-21-19)25-16-11-9-7-5-3-2-4-6-8-10-15-24;/h13,24H,2-12,14-17H2,1H3;1H
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InChIKey
VUTKBVZTSXWIQM-UHFFFAOYSA-N
Physicochemical Property
logP
4.9509
Rotatable Bonds
14
Heavy Atom Count
27
Polar Areas
58.48
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 9909907
SID: 16028062
ChEMBL ID
CHEMBL545077
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
CL000398 A-9 Mus musculus (Mouse)  2
1
EC50 = 3162.28 nM
   TI
   LI
   LO
   TS
2
Ki = 50.12 nM
   TI
   LI
   LO
   TS
Protein ID: PT01198, Muscarinic acetylcholine receptor M2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000398 A-9 Mus musculus (Mouse)  1
1
Ki = 15.85 nM
   TI
   LI
   LO
   TS
Protein ID: PT01266, Muscarinic acetylcholine receptor M3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000398 A-9 Mus musculus (Mouse)  1
1
Ki = 79.43 nM
   TI
   LI
   LO
   TS
Protein ID: PT01156, Muscarinic acetylcholine receptor M4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000398 A-9 Mus musculus (Mouse)  1
1
Ki = 31.62 nM
   TI
   LI
   LO
   TS
Protein ID: PT01516, Muscarinic acetylcholine receptor M5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000398 A-9 Mus musculus (Mouse)  1
1
Ki = 125.89 nM
   TI
   LI
   LO
   TS