General Information of the Compound
Compound ID
CP0388494
Compound Name
2-[4-[(2-propyl-2H-1,3-benzothiazol-3-yl)methyl]phenyl]benzoic acid
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Structure
Formula
C24H23NO2S
Molecular Weight
389.52
Canonical SMILES
CCCC1Sc2ccccc2N1Cc1ccc(cc1)-c1ccccc1C(O)=O
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InChI
InChI=1S/C24H23NO2S/c1-2-7-23-25(21-10-5-6-11-22(21)28-23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)24(26)27/h3-6,8-15,23H,2,7,16H2,1H3,(H,26,27)
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InChIKey
OSHSFFARIRTBTL-UHFFFAOYSA-N
Physicochemical Property
logP
6.2903
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
40.54
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: 134156986
ChEMBL ID
CHEMBL3984220
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: PT00915, Peroxisome proliferator-activated receptor gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 1050 nM
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   LI
   LO
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