General Information of the Compound
Compound ID
CP0540947
Compound Name
US9255103, 15
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Structure
Formula
C20H19FN4O2
Molecular Weight
366.396
Canonical SMILES
Cc1ccc(cn1)C(=O)N1CCn2nc(COc3cccc(F)c3)cc2C1
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InChI
InChI=1S/C20H19FN4O2/c1-14-5-6-15(11-22-14)20(26)24-7-8-25-18(12-24)10-17(23-25)13-27-19-4-2-3-16(21)9-19/h2-6,9-11H,7-8,12-13H2,1H3
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InChIKey
RGWULFRIBNLBMG-UHFFFAOYSA-N
Physicochemical Property
logP
2.96062
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
60.25
Hydrogen Bond Donor Count
0
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).

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PubChem ID
CID: 57387387
SID: 136917399
ChEMBL ID
CHEMBL3964213
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 > 30200 nM
   TI
   LI
   LO
   TS