General Information of the Compound
Compound ID
CP0376490
Compound Name
1,8-di[4-(1-methyl-1,2,3,6-tetrahydro-5-pyridinyl)-1,2,5-thiadiazol-3-yloxy]octane
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Structure
Formula
C24H36N6O2S2
Molecular Weight
504.726
Canonical SMILES
CN1CCC=C(C1)c1nsnc1OCCCCCCCCOc1nsnc1C1=CCCN(C)C1
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InChI
InChI=1S/C24H36N6O2S2/c1-29-13-9-11-19(17-29)21-23(27-33-25-21)31-15-7-5-3-4-6-8-16-32-24-22(26-34-28-24)20-12-10-14-30(2)18-20/h11-12H,3-10,13-18H2,1-2H3
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InChIKey
RYMPNGRNVBLMDN-UHFFFAOYSA-N
Physicochemical Property
logP
4.6258
Rotatable Bonds
13
Heavy Atom Count
34
Polar Areas
76.5
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
10
Complexity
34

"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: 11135606
ChEMBL ID
CHEMBL141452
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)  1
1
Ki = 0.19 nM
   TI
   LI
   LO
   TS
Protein ID: PT01156, Muscarinic acetylcholine receptor M4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000278 RBL-2H3 Rattus norvegicus (Rat)  1
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS