General Information of the Compound
Compound ID
CP0540962
Compound Name
US9255103, 54
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Structure
Formula
C21H20FN3O2
Molecular Weight
365.408
Canonical SMILES
CC(Oc1ccccc1)c1cc2CN(CCn2n1)C(=O)c1ccc(F)cc1
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InChI
InChI=1S/C21H20FN3O2/c1-15(27-19-5-3-2-4-6-19)20-13-18-14-24(11-12-25(18)23-20)21(26)16-7-9-17(22)10-8-16/h2-10,13,15H,11-12,14H2,1H3
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InChIKey
ALXDNMSKBLJSRY-UHFFFAOYSA-N
Physicochemical Property
logP
3.8182
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
47.36
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 67968073
ChEMBL ID
CHEMBL3979618
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