General Information of the Compound
Compound ID
CP0549868
Compound Name
US9212171, 12
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Structure
Formula
C21H22N2O
Molecular Weight
318.42
Canonical SMILES
CN1C(=O)C(CCC1(C)C)c1ccc(cn1)C#Cc1ccccc1
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InChI
InChI=1S/C21H22N2O/c1-21(2)14-13-18(20(24)23(21)3)19-12-11-17(15-22-19)10-9-16-7-5-4-6-8-16/h4-8,11-12,15,18H,13-14H2,1-3H3
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InChIKey
WVSRBSUBCCOACN-UHFFFAOYSA-N
Physicochemical Property
logP
3.5958
Rotatable Bonds
1
Heavy Atom Count
24
Polar Areas
33.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
24

"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: 70925772
SID: 163426682
ChEMBL ID
CHEMBL3889983
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 = 113 nM
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