General Information of the Compound
Compound ID
CP0508932
Compound Name
US9212171, 16
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Structure
Formula
C20H20FN3O
Molecular Weight
337.398
Canonical SMILES
CN1C(=O)C(CCC1(C)C)c1ncc(cn1)C#Cc1ccc(F)cc1
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InChI
InChI=1S/C20H20FN3O/c1-20(2)11-10-17(19(25)24(20)3)18-22-12-15(13-23-18)5-4-14-6-8-16(21)9-7-14/h6-9,12-13,17H,10-11H2,1-3H3
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InChIKey
HWJQBJYGDVQVRX-UHFFFAOYSA-N
Physicochemical Property
logP
3.1299
Rotatable Bonds
1
Heavy Atom Count
25
Polar Areas
46.09
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: 70925507
SID: 163426678
ChEMBL ID
CHEMBL3893626
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 = 573 nM
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