General Information of the Compound
Compound ID
CP0116785
Compound Name
(3-((3-methoxyphenyl)ethynyl)phenyl)(4-(pyridin-2-yl)piperazin-1-yl)methanone
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Structure
Formula
C25H23N3O2
Molecular Weight
397.478
Canonical SMILES
COc1cccc(c1)C#Cc1cccc(c1)C(=O)N1CCN(CC1)c1ccccn1
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InChI
InChI=1S/C25H23N3O2/c1-30-23-9-5-7-21(19-23)12-11-20-6-4-8-22(18-20)25(29)28-16-14-27(15-17-28)24-10-2-3-13-26-24/h2-10,13,18-19H,14-17H2,1H3
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InChIKey
MIDALIZEHITHJZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.4524
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
45.67
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 53318755
ChEMBL ID
CHEMBL1645003
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 = 10000 nM
   TI
   LI
   LO
   TS
2
Ki = 212 nM
   TI
   LI
   LO
   TS