General Information of the Compound
Compound ID
CP0499896
Compound Name
US9212171, 28
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Structure
Formula
C21H20N2O
Molecular Weight
316.404
Canonical SMILES
CN1[C@@H]2CCC[C@@H]2[C@H](C1=O)c1ccc(cn1)C#Cc1ccccc1
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InChI
InChI=1S/C21H20N2O/c1-23-19-9-5-8-17(19)20(21(23)24)18-13-12-16(14-22-18)11-10-15-6-3-2-4-7-15/h2-4,6-7,12-14,17,19-20H,5,8-9H2,1H3/t17-,19+,20-/m0/s1
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InChIKey
ITPSSPROTKPTLZ-SXLOBPIMSA-N
Physicochemical Property
logP
3.2057
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: 70925695
SID: 163426590
ChEMBL ID
CHEMBL3925470
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 = 24 nM
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