General Information of the Compound
Compound ID
CP0377840
Compound Name
6-Cyclohexyl-2-pyridin-3-ylethynyl-7,8-dihydro-6H-1,6-naphthyridin-5-one
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Structure
Formula
C21H21N3O
Molecular Weight
331.419
Canonical SMILES
O=C1N(CCc2nc(ccc12)C#Cc1cccnc1)C1CCCCC1
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InChI
InChI=1S/C21H21N3O/c25-21-19-11-10-17(9-8-16-5-4-13-22-15-16)23-20(19)12-14-24(21)18-6-2-1-3-7-18/h4-5,10-11,13,15,18H,1-3,6-7,12,14H2
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InChIKey
BDVBSUQDXROFTD-UHFFFAOYSA-N
Physicochemical Property
logP
3.2074
Rotatable Bonds
1
Heavy Atom Count
25
Polar Areas
46.09
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 54587489
ChEMBL ID
CHEMBL1779889
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
EC50 = 387 nM
   TI
   LI
   LO
   TS
2
Ki = 15610 nM
   TI
   LI
   LO
   TS