General Information of the Compound
Compound ID
CP0492810
Compound Name
2-(2-(bis(4-fluorophenyl)methyl)-4-(2-(dimethylamino)pyridin-4-yl)thiazol-5-yl)acetic acid
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Structure
Formula
C25H21F2N3O2S
Molecular Weight
465.525
Canonical SMILES
CN(C)c1cc(ccn1)-c1nc(sc1CC(O)=O)C(c1ccc(F)cc1)c1ccc(F)cc1
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InChI
InChI=1S/C25H21F2N3O2S/c1-30(2)21-13-17(11-12-28-21)24-20(14-22(31)32)33-25(29-24)23(15-3-7-18(26)8-4-15)16-5-9-19(27)10-6-16/h3-13,23H,14H2,1-2H3,(H,31,32)
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InChIKey
HXGOZZCNWIRGDR-UHFFFAOYSA-N
Physicochemical Property
logP
5.3566
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
66.32
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 46229941
ChEMBL ID
CHEMBL591044
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 = 380 nM
   TI
   LI
   LO
   TS
2
IC50 > 100000 nM
   TI
   LI
   LO
   TS