General Information of the Compound
Compound ID
CP0885392
Compound Name
(4R,5R)-5-(4-Fluorophenyl)-4-(5-((5-fluoropyridin-3-yl)ethynyl)pyridin-3-yl)oxazolidin-2-one
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Structure
Formula
C21H13F2N3O2
Molecular Weight
377.35
Canonical SMILES
O=C1N[C@H](c2cncc(C#Cc3cncc(F)c3)c2)[C@@H](c2ccc(F)cc2)O1
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InChI
InChI=1S/C21H13F2N3O2/c22-17-5-3-15(4-6-17)20-19(26-21(27)28-20)16-7-13(9-24-11-16)1-2-14-8-18(23)12-25-10-14/h3-12,19-20H,(H,26,27)/t19-,20-/m1/s1
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InChIKey
OBOYWTBAOJHNNO-WOJBJXKFSA-N
Physicochemical Property
logP
3.6768
Rotatable Bonds
2
Heavy Atom Count
28
Polar Areas
64.11
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 69084420
ChEMBL ID
CHEMBL3806078
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 = 6 nM
   TI
   LI
   LO
   TS
2
EC50 = 315 nM
   TI
   LI
   LO
   TS
3
Ki = 25 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 25 nM