General Information of the Compound
Compound ID
CP0373386
Compound Name
2-(2-(2-fluorophenylamino)-4-(4-phenoxyphenyl)thiazol-5-yl)acetic acid
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Structure
Formula
C23H17FN2O3S
Molecular Weight
420.465
Canonical SMILES
OC(=O)Cc1sc(Nc2ccccc2F)nc1-c1ccc(Oc2ccccc2)cc1
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InChI
InChI=1S/C23H17FN2O3S/c24-18-8-4-5-9-19(18)25-23-26-22(20(30-23)14-21(27)28)15-10-12-17(13-11-15)29-16-6-2-1-3-7-16/h1-13H,14H2,(H,25,26)(H,27,28)
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InChIKey
MEKOPPMKAFJRKX-UHFFFAOYSA-N
Physicochemical Property
logP
6.1122
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
71.45
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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).

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PubChem ID
CID: 1001787
ChEMBL ID
CHEMBL598964
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 = 210 nM
   TI
   LI
   LO
   TS
CL000771 HEK385-7 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS