General Information of the Compound
Compound ID
CP0545189
Compound Name
5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)benzene-1,3-dicarbonitrile
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Structure
Formula
C15H7N5O
Molecular Weight
273.255
Canonical SMILES
N#Cc1cc(cc(c1)-c1nc(no1)-c1ccccn1)C#N
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InChI
InChI=1S/C15H7N5O/c16-8-10-5-11(9-17)7-12(6-10)15-19-14(20-21-15)13-3-1-2-4-18-13/h1-7H
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InChIKey
XQDIXUWHADHFDT-UHFFFAOYSA-N
Physicochemical Property
logP
2.54196
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
99.39
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
21

"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: 71453394
SID: 163445721
ChEMBL ID
CHEMBL2164543
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: PT00854, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 176 nM
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