General Information of the Compound
Compound ID
CP0517837
Compound Name
US9255103, 58
    Show/Hide
Structure
Formula
C20H19FN4O2
Molecular Weight
366.396
Canonical SMILES
Nc1c(COc2ccccc2)nn2CCN(Cc12)C(=O)c1ccc(F)cc1
    Show/Hide
InChI
InChI=1S/C20H19FN4O2/c21-15-8-6-14(7-9-15)20(26)24-10-11-25-18(12-24)19(22)17(23-25)13-27-16-4-2-1-3-5-16/h1-9H,10-13,22H2
    Show/Hide
InChIKey
JKIPXTMWVLJCSE-UHFFFAOYSA-N
Physicochemical Property
logP
2.8394
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
73.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 67960216
ChEMBL ID
CHEMBL3918699
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)  1
1
EC50 = 4571 nM
   TI
   LI
   LO
   TS