General Information of the Compound
Compound ID
CP0460701
Compound Name
6-cyclohexyl-2-(phenylethynyl)-7,8-dihydro-1,6-naphthyridin-5(6H)-one
    Show/Hide
Structure
Formula
C22H22N2O
Molecular Weight
330.431
Canonical SMILES
O=C1N(CCc2nc(ccc12)C#Cc1ccccc1)C1CCCCC1
    Show/Hide
InChI
InChI=1S/C22H22N2O/c25-22-20-14-13-18(12-11-17-7-3-1-4-8-17)23-21(20)15-16-24(22)19-9-5-2-6-10-19/h1,3-4,7-8,13-14,19H,2,5-6,9-10,15-16H2
    Show/Hide
InChIKey
LDQXQPQDTOJKSV-UHFFFAOYSA-N
Physicochemical Property
logP
3.8124
Rotatable Bonds
1
Heavy Atom Count
25
Polar Areas
33.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 54587486
ChEMBL ID
CHEMBL1779880
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 = 40 nM
   TI
   LI
   LO
   TS
2
Ki = 12430 nM
   TI
   LI
   LO
   TS