General Information of the Compound
Compound ID
CP0496018
Compound Name
2-[3-[4-fluoro-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]-4-methoxyphenyl]acetic acid
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Structure
Formula
C26H24FNO5
Molecular Weight
449.478
Canonical SMILES
COc1ccc(CC(O)=O)cc1-c1ccc(F)cc1CN1[C@@H](C)[C@H](OC1=O)c1ccccc1
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InChI
InChI=1S/C26H24FNO5/c1-16-25(18-6-4-3-5-7-18)33-26(31)28(16)15-19-14-20(27)9-10-21(19)22-12-17(13-24(29)30)8-11-23(22)32-2/h3-12,14,16,25H,13,15H2,1-2H3,(H,29,30)/t16-,25-/m0/s1
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InChIKey
RPOOWZBXKQODQG-LMKMVOKYSA-N
Physicochemical Property
logP
5.2104
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
76.07
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 44205513
SID: 85205382
ChEMBL ID
CHEMBL1916693
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: PT01171, Prostaglandin D2 receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  2
1
IC50 = 360 nM
   TI
   LI
   LO
   TS
2
IC50 = 1300 nM
   TI
   LI
   LO
   TS