General Information of the Compound
Compound ID
CP0487066
Compound Name
3-[2-(3-methylphenyl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine
    Show/Hide
Structure
Formula
C19H14N2O
Molecular Weight
286.334
Canonical SMILES
Cc1cccc(c1)C#Cc1ncn-2c1COc1ccccc-21
    Show/Hide
InChI
InChI=1S/C19H14N2O/c1-14-5-4-6-15(11-14)9-10-16-18-12-22-19-8-3-2-7-17(19)21(18)13-20-16/h2-8,11,13H,12H2,1H3
    Show/Hide
InChIKey
GEFDSAOHFGLQEZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.47292
Rotatable Bonds
0
Heavy Atom Count
22
Polar Areas
27.05
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 118732213
ChEMBL ID
CHEMBL3410209
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 = 26 nM
   TI
   LI
   LO
   TS
2
Ki = 72 nM
   TI
   LI
   LO
   TS