General Information of the Compound
Compound ID
CP0477958
Compound Name
US9315498, 143
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Structure
Formula
C19H19FN4O
Molecular Weight
338.386
Canonical SMILES
CCN1C(=O)N(CC1(C)C)c1ncc(cn1)C#Cc1ccc(F)cc1
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InChI
InChI=1S/C19H19FN4O/c1-4-24-18(25)23(13-19(24,2)3)17-21-11-15(12-22-17)6-5-14-7-9-16(20)10-8-14/h7-12H,4,13H2,1-3H3
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InChIKey
ZMDJNRFXUKMNMO-UHFFFAOYSA-N
Physicochemical Property
logP
3.056
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
49.33
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 53494302
SID: 126722027
ChEMBL ID
CHEMBL3901059
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 = 47 nM
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