General Information of the Compound
Compound ID
CP0239666
Compound Name
(4-methoxy-3-(thiazol-2-ylethynyl)phenyl)(4-(pyridin-2-yl)piperazin-1-yl)methanone
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Structure
Formula
C22H20N4O2S
Molecular Weight
404.495
Canonical SMILES
COc1ccc(cc1C#Cc1nccs1)C(=O)N1CCN(CC1)c1ccccn1
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InChI
InChI=1S/C22H20N4O2S/c1-28-19-7-5-18(16-17(19)6-8-21-24-10-15-29-21)22(27)26-13-11-25(12-14-26)20-4-2-3-9-23-20/h2-5,7,9-10,15-16H,11-14H2,1H3
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InChIKey
RCQGDNPNQINBIG-UHFFFAOYSA-N
Physicochemical Property
logP
2.9089
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
58.56
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 53325116
ChEMBL ID
CHEMBL1645022
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: PT01247, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 6 nM
   TI
   LI
   LO
   TS
2
Ki = 24 nM
   TI
   LI
   LO
   TS