General Information of the Compound
Compound ID
CP0562376
Compound Name
US9315498, 86
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Structure
Formula
C20H19FN4O
Molecular Weight
350.397
Canonical SMILES
CN1C2CCCCC2N(C1=O)c1ccc(cn1)C#Cc1cncc(F)c1
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InChI
InChI=1S/C20H19FN4O/c1-24-17-4-2-3-5-18(17)25(20(24)26)19-9-8-14(12-23-19)6-7-15-10-16(21)13-22-11-15/h8-13,17-18H,2-5H2,1H3
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InChIKey
FPZJORKHWVTQBR-UHFFFAOYSA-N
Physicochemical Property
logP
3.1985
Rotatable Bonds
1
Heavy Atom Count
26
Polar Areas
49.33
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 58464087
ChEMBL ID
CHEMBL3958740
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 = 32 nM
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