General Information of the Compound
Compound ID
CP0496017
Compound Name
2-[4-[4-fluoro-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid
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Structure
Formula
C25H22FNO4
Molecular Weight
419.452
Canonical SMILES
C[C@H]1[C@H](OC(=O)N1Cc1cc(F)ccc1-c1ccc(CC(O)=O)cc1)c1ccccc1
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InChI
InChI=1S/C25H22FNO4/c1-16-24(19-5-3-2-4-6-19)31-25(30)27(16)15-20-14-21(26)11-12-22(20)18-9-7-17(8-10-18)13-23(28)29/h2-12,14,16,24H,13,15H2,1H3,(H,28,29)/t16-,24-/m0/s1
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InChIKey
FANBLPNVRQXKAU-FYSMJZIKSA-N
Physicochemical Property
logP
5.2018
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
66.84
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 57391226
ChEMBL ID
CHEMBL1916692
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 = 1800 nM
   TI
   LI
   LO
   TS