General Information of the Compound
Compound ID
CP0440161
Compound Name
3-methoxy-4-[4-[4-(3-methoxypyridin-2-yl)piperidin-1-yl]azepan-1-yl]-1,2,5-thiadiazole
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Structure
Formula
C20H29N5O2S
Molecular Weight
403.552
Canonical SMILES
COc1nsnc1N1CCCC(CC1)N1CCC(CC1)c1ncccc1OC
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InChI
InChI=1S/C20H29N5O2S/c1-26-17-6-3-10-21-18(17)15-7-12-24(13-8-15)16-5-4-11-25(14-9-16)19-20(27-2)23-28-22-19/h3,6,10,15-16H,4-5,7-9,11-14H2,1-2H3
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InChIKey
WGKWRFGRGRYEAO-UHFFFAOYSA-N
Physicochemical Property
logP
3.1888
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
63.61
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
28

"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: 155532238
ChEMBL ID
CHEMBL4466730
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: PT01156, Muscarinic acetylcholine receptor M4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 2510 nM
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