General Information of the Compound
Compound ID
CP0420544
Compound Name
3-chloro-5-(6-pyridazin-3-ylpyrimidin-4-yl)benzonitrile
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Structure
Formula
C15H8ClN5
Molecular Weight
293.717
Canonical SMILES
Clc1cc(cc(c1)-c1cc(ncn1)-c1cccnn1)C#N
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InChI
InChI=1S/C15H8ClN5/c16-12-5-10(8-17)4-11(6-12)14-7-15(19-9-18-14)13-2-1-3-20-21-13/h1-7,9H
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InChIKey
FZPHDXXFWLWILN-UHFFFAOYSA-N
Physicochemical Property
logP
3.12568
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
75.35
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 117821459
ChEMBL ID
CHEMBL3603927
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 = 199.53 nM
   TI
   LI
   LO
   TS
2
Ki = 10 nM
   TI
   LI
   LO
   TS