General Information of the Compound
Compound ID
CP0423889
Compound Name
US9212171, 22
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Structure
Formula
C20H20N2O
Molecular Weight
304.393
Canonical SMILES
CN1CCCCC(c2ccc(cn2)C#Cc2ccccc2)C1=O
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InChI
InChI=1S/C20H20N2O/c1-22-14-6-5-9-18(20(22)23)19-13-12-17(15-21-19)11-10-16-7-3-2-4-8-16/h2-4,7-8,12-13,15,18H,5-6,9,14H2,1H3
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InChIKey
IUDGZOINZXJCGK-UHFFFAOYSA-N
Physicochemical Property
logP
3.2073
Rotatable Bonds
1
Heavy Atom Count
23
Polar Areas
33.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
23

"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: 70925553
SID: 163426596
ChEMBL ID
CHEMBL3970567
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 = 59 nM
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