General Information of the Compound
Compound ID
CP0372006
Compound Name
2-(2-(bis(4-fluorophenyl)methyl)-4-(2-methoxypyridin-4-yl)thiazol-5-yl)acetic acid
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Structure
Formula
C24H18F2N2O3S
Molecular Weight
452.482
Canonical SMILES
COc1cc(ccn1)-c1nc(sc1CC(O)=O)C(c1ccc(F)cc1)c1ccc(F)cc1
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InChI
InChI=1S/C24H18F2N2O3S/c1-31-20-12-16(10-11-27-20)23-19(13-21(29)30)32-24(28-23)22(14-2-6-17(25)7-3-14)15-4-8-18(26)9-5-15/h2-12,22H,13H2,1H3,(H,29,30)
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InChIKey
CHWIEHIITYRMBU-UHFFFAOYSA-N
Physicochemical Property
logP
5.2992
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
72.31
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 46229884
ChEMBL ID
CHEMBL592699
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
CL000771 HEK385-7 Homo sapiens (Human)  2
1
IC50 = 29 nM
   TI
   LI
   LO
   TS
2
IC50 = 380 nM
   TI
   LI
   LO
   TS