General Information of the Compound
Compound ID
CP0372004
Compound Name
2-(2-(bis(4-fluorophenyl)methyl)-4-(pyridin-3-yl)thiazol-5-yl)acetic acid
    Show/Hide
Structure
Formula
C23H16F2N2O2S
Molecular Weight
422.456
Canonical SMILES
OC(=O)Cc1sc(nc1-c1cccnc1)C(c1ccc(F)cc1)c1ccc(F)cc1
    Show/Hide
InChI
InChI=1S/C23H16F2N2O2S/c24-17-7-3-14(4-8-17)21(15-5-9-18(25)10-6-15)23-27-22(16-2-1-11-26-13-16)19(30-23)12-20(28)29/h1-11,13,21H,12H2,(H,28,29)
    Show/Hide
InChIKey
SDBCLPYRXJSZPH-UHFFFAOYSA-N
Physicochemical Property
logP
5.2906
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
63.08
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
30

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 46229800
ChEMBL ID
CHEMBL590546
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 = 68 nM
   TI
   LI
   LO
   TS
2
IC50 = 510 nM
   TI
   LI
   LO
   TS