General Information of the Compound
Compound ID
CP0847850
Compound Name
di(ethylene glycol)(3-methoxy-1,2,5-thiadiazol-4-yl) [3-(1-methyl-1,2,5,6-tetrahydropyrid-3-yl)-1,2,5-thiadiazol-4-yl] ether
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Structure
Formula
C15H21N5O4S2
Molecular Weight
399.498
Canonical SMILES
COc1nsnc1OCCOCCOc1nsnc1C1=CCCN(C)C1
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InChI
InChI=1S/C15H21N5O4S2/c1-20-5-3-4-11(10-20)12-13(17-25-16-12)23-8-6-22-7-9-24-15-14(21-2)18-26-19-15/h4H,3,5-10H2,1-2H3
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InChIKey
IMKYINSUEJXTJZ-UHFFFAOYSA-N
Physicochemical Property
logP
1.5915
Rotatable Bonds
10
Heavy Atom Count
26
Polar Areas
91.72
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
11
Complexity
26

"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: 16094783
SID: 24741162
ChEMBL ID
CHEMBL373888
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 = 1000 nM
   TI
   LI
   LO
   TS
2
Ki = 794.33 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 = 39.81 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 = 50.12 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 = 63.1 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 = 251.19 nM
   TI
   LI
   LO
   TS