General Information of the Compound
Compound ID
CP0556048
Compound Name
US9278960, 4-51
    Show/Hide
Synonyms
PMID25435285-Compound-102
Quinoline derivative 5
    Show/Hide
Structure
Formula
C20H19F3N4O2S
Molecular Weight
436.459
Canonical SMILES
Cc1ncc(s1)-c1cc(nc2cc(CN3CCOC(C3)C(F)(F)F)ccc12)C(N)=O
    Show/Hide
InChI
InChI=1S/C20H19F3N4O2S/c1-11-25-8-17(30-11)14-7-16(19(24)28)26-15-6-12(2-3-13(14)15)9-27-4-5-29-18(10-27)20(21,22)23/h2-3,6-8,18H,4-5,9-10H2,1H3,(H2,24,28)
    Show/Hide
InChIKey
QYGZQJAQOQLFSQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.52872
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
81.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 89554809
ChEMBL ID
CHEMBL3985872
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000389 CHO-DXB11 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 9 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Quinoline derivative 5 )
Drug Name Quinoline derivative 5
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)
Antagonist