General Information of the Compound
Compound ID
CP0443627
Compound Name
6-[6-(3-chloro-5-cyanophenyl)pyrimidin-4-yl]pyridine-3-carbonitrile
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Structure
Formula
C17H8ClN5
Molecular Weight
317.739
Canonical SMILES
Clc1cc(cc(c1)-c1cc(ncn1)-c1ccc(cn1)C#N)C#N
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InChI
InChI=1S/C17H8ClN5/c18-14-4-12(8-20)3-13(5-14)16-6-17(23-10-22-16)15-2-1-11(7-19)9-21-15/h1-6,9-10H
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InChIKey
VFZONVUYRRKUEK-UHFFFAOYSA-N
Physicochemical Property
logP
3.60236
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
86.25
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
23

"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: 117821593
ChEMBL ID
CHEMBL3603924
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)  2
1
IC50 = 0.631 nM
   TI
   LI
   LO
   TS
2
Ki = 0.631 nM
   TI
   LI
   LO
   TS