General Information of the Compound
Compound ID
CP0462043
Compound Name
(4R,5R)-5-(4-fluorophenyl)-4-[5-(2-pyridin-3-ylethynyl)pyridin-3-yl]-1,3-oxazolidin-2-one
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Structure
Formula
C21H14FN3O2
Molecular Weight
359.36
Canonical SMILES
Fc1ccc(cc1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#Cc1cccnc1
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InChI
InChI=1S/C21H14FN3O2/c22-18-7-5-16(6-8-18)20-19(25-21(26)27-20)17-10-15(12-24-13-17)4-3-14-2-1-9-23-11-14/h1-2,5-13,19-20H,(H,25,26)/t19-,20-/m1/s1
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InChIKey
AVGFRDZHGXFJLY-WOJBJXKFSA-N
Physicochemical Property
logP
3.5377
Rotatable Bonds
2
Heavy Atom Count
27
Polar Areas
64.11
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 69093594
ChEMBL ID
CHEMBL4528135
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)  3
1
EC50 = 3.3 nM
   TI
   LI
   LO
   TS
2
EC50 = 273 nM
   TI
   LI
   LO
   TS
3
Ki = 32 nM
   TI
   LI
   LO
   TS