General Information of the Compound
Compound ID
CP0391801
Compound Name
2-[2-[4-(2-pyridin-2-ylethynyl)phenyl]ethynyl]pyridine
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Structure
Formula
C20H12N2
Molecular Weight
280.33
Canonical SMILES
c1ccc(nc1)C#Cc1ccc(cc1)C#Cc1ccccn1
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InChI
InChI=1S/C20H12N2/c1-3-15-21-19(5-1)13-11-17-7-9-18(10-8-17)12-14-20-6-2-4-16-22-20/h1-10,15-16H
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InChIKey
LRUNHYLVQLYHCI-UHFFFAOYSA-N
Physicochemical Property
logP
3.2762
Rotatable Bonds
0
Heavy Atom Count
22
Polar Areas
25.78
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 71527859
SID: 163521156
ChEMBL ID
CHEMBL4094126
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)  1
1
IC50 = 1210 nM
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