General Information of the Compound
Compound ID
CP0447815
Compound Name
2-(2-benzhydryl-4-phenylthiazol-5-yl)acetic acid
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Synonyms
2-(2-benzhydryl-4-phenylthiazol-5-yl)acetic acid
BDBM50309282
CHEMBL603459
SCHEMBL5056681
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Structure
Formula
C24H19NO2S
Molecular Weight
385.488
Canonical SMILES
OC(=O)Cc1sc(nc1-c1ccccc1)C(c1ccccc1)c1ccccc1
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InChI
InChI=1S/C24H19NO2S/c26-21(27)16-20-23(19-14-8-3-9-15-19)25-24(28-20)22(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,22H,16H2,(H,26,27)
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InChIKey
GSFLUFCQJVKCFD-UHFFFAOYSA-N
Physicochemical Property
logP
5.6174
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
50.19
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 46230226
ChEMBL ID
CHEMBL603459
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 = 370 nM
   TI
   LI
   LO
   TS
2
IC50 = 570 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2-(2-benzhydryl-4-phenylthiazol-5-yl)acetic acid )
Drug Name 2-(2-benzhydryl-4-phenylthiazol-5-yl)acetic acid
Target(s)
Prostaglandin D2 receptor 2 (PTGDR2)
Inhibitor