General Information of the Compound
Compound ID
CP0515599
Compound Name
(3-Ethoxy-pyrazin-2-yl)-(6-methyl-pyridin-2-yl)-amine
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Structure
Formula
C12H14N4O
Molecular Weight
230.271
Canonical SMILES
CCOc1nccnc1Nc1cccc(C)n1
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InChI
InChI=1S/C12H14N4O/c1-3-17-12-11(13-7-8-14-12)16-10-6-4-5-9(2)15-10/h4-8H,3H2,1-2H3,(H,13,15,16)
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InChIKey
BDJSRYXOYVCWHM-UHFFFAOYSA-N
Physicochemical Property
logP
2.32232
Rotatable Bonds
4
Heavy Atom Count
17
Polar Areas
59.93
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
17

"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: 11458873
SID: 16558389
ChEMBL ID
CHEMBL425385
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
CL000041 LTK- Mus musculus (Mouse)  1
1
IC50 = 497 nM
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