General Information of the Compound
Compound ID
CP0134841
Compound Name
US9278960, 3-16
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Synonyms
PMID25435285-Compound-101
Quinoline derivative 4
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Structure
Formula
C22H18F4N6O2
Molecular Weight
474.418
Canonical SMILES
CC[C@@](O)(c1cn(Cc2ccc3c(cc(nc3c2)C(N)=O)-c2ccc(F)cn2)nn1)C(F)(F)F
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InChI
InChI=1S/C22H18F4N6O2/c1-2-21(34,22(24,25)26)19-11-32(31-30-19)10-12-3-5-14-15(16-6-4-13(23)9-28-16)8-18(20(27)33)29-17(14)7-12/h3-9,11,34H,2,10H2,1H3,(H2,27,33)/t21-/m1/s1
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InChIKey
HPUYYHXUYOZNBL-OAQYLSRUSA-N
Physicochemical Property
logP
3.3345
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
119.81
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
34

"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: 89554759
ChEMBL ID
CHEMBL4108213
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: PT01748, Metabotropic glutamate receptor 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000389 CHO-DXB11
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 21 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 36 nM
Clinical Information about the Compound
Drug 1 ( Quinoline derivative 4 )
Drug Name Quinoline derivative 4
Company MERCK SHARP & DOHME CORP. BUNGARD, Christopher James CONVERSO, Antonella DE LEON, Pablo HANNEY, Barbara HARTINGH, Timothy John MANIKOWSKI, Jesse Josef MANLEY, Peter, J. MEISSNER, Robert MENG, Zhaoyang PERKINS, James, J. RUDD, Michael, T. SHU, Youheng
Target(s)
Metabotropic glutamate receptor 2 (mGluR2)
 Target Info 
Antagonist