General Information of the Compound
Compound ID
CP0373555
Compound Name
2-(4-(4-fluorophenyl)-2-((3'-(trifluoromethoxy)biphenyl-2-yl)methyl)thiazol-5-yl)acetic acid
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Structure
Formula
C25H17F4NO3S
Molecular Weight
487.474
Canonical SMILES
OC(=O)Cc1sc(Cc2ccccc2-c2cccc(OC(F)(F)F)c2)nc1-c1ccc(F)cc1
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InChI
InChI=1S/C25H17F4NO3S/c26-18-10-8-15(9-11-18)24-21(14-23(31)32)34-22(30-24)13-17-4-1-2-7-20(17)16-5-3-6-19(12-16)33-25(27,28)29/h1-12H,13-14H2,(H,31,32)
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InChIKey
GLTDPYBJGLZZJF-UHFFFAOYSA-N
Physicochemical Property
logP
6.7327
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
59.42
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 46229854
ChEMBL ID
CHEMBL591517
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
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 160 nM
   TI
   LI
   LO
   TS
CL000771 HEK385-7 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS