General Information of the Compound
Compound ID
CP0471170
Compound Name
3-methoxy-5-(pyrido[2,3-d]pyrimidin-2-yl)benzonitrile
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Structure
Formula
C15H10N4O
Molecular Weight
262.272
Canonical SMILES
COc1cc(cc(c1)-c1ncc2cccnc2n1)C#N
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InChI
InChI=1S/C15H10N4O/c1-20-13-6-10(8-16)5-12(7-13)15-18-9-11-3-2-4-17-14(11)19-15/h2-7,9H,1H3
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InChIKey
MWBCTOHVIBIQOC-UHFFFAOYSA-N
Physicochemical Property
logP
2.57208
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
71.69
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
20

"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: 44435040
ChEMBL ID
CHEMBL239198
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 4.95 nM
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