General Information of the Compound
Compound ID
CP0441264
Compound Name
3-[2-(2-methylpyridin-4-yl)ethynyl]-4H-imidazo[5,1-c][1,4]benzoxazine
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Structure
Formula
C18H13N3O
Molecular Weight
287.322
Canonical SMILES
Cc1cc(ccn1)C#Cc1ncn-2c1COc1ccccc-21
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InChI
InChI=1S/C18H13N3O/c1-13-10-14(8-9-19-13)6-7-15-17-11-22-18-5-3-2-4-16(18)21(17)12-20-15/h2-5,8-10,12H,11H2,1H3
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InChIKey
WCTCMHZWHMFZFN-UHFFFAOYSA-N
Physicochemical Property
logP
2.86792
Rotatable Bonds
0
Heavy Atom Count
22
Polar Areas
39.94
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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).

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PubChem ID
CID: 118732217
ChEMBL ID
CHEMBL3410213
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 = 9 nM
   TI
   LI
   LO
   TS
2
Ki = 18 nM
   TI
   LI
   LO
   TS