General Information of the Compound
Compound ID
CP0121820
Compound Name
(4R,5R)-5-(3-methoxyphenyl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one
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Structure
Formula
C24H19NO3
Molecular Weight
369.42
Canonical SMILES
COc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cccc(c1)C#Cc1ccccc1
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InChI
InChI=1S/C24H19NO3/c1-27-21-12-6-11-20(16-21)23-22(25-24(26)28-23)19-10-5-9-18(15-19)14-13-17-7-3-2-4-8-17/h2-12,15-16,22-23H,1H3,(H,25,26)/t22-,23-/m1/s1
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InChIKey
UEOOCEWTSIQATM-DHIUTWEWSA-N
Physicochemical Property
logP
4.6172
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
47.56
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 69083418
ChEMBL ID
CHEMBL3805652
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)  2
1
EC50 = 29 nM
   TI
   LI
   LO
   TS
2
EC50 > 30000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 13 nM