General Information of the Compound
Compound ID
CP0112522
Compound Name
(3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
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Synonyms
(3S)-3-Ethoxy-3-[4-[[(R)-4-(trifluoromethyl)-2,3-dihydro-1H-indene-1alpha-yl]oxy]phenyl]propanoic acid
(3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
(S)-3-ethoxy-3-(4-(((R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl)oxy)phenyl)propanoic acid
1202575-67-4
BDBM50085568
CHEMBL3427712
DS-1558
SB18922
SCHEMBL1508316
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Structure
Formula
C21H21F3O4
Molecular Weight
394.389
Canonical SMILES
CCO[C@@H](CC(O)=O)c1ccc(O[C@@H]2CCc3c2cccc3C(F)(F)F)cc1
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InChI
InChI=1S/C21H21F3O4/c1-2-27-19(12-20(25)26)13-6-8-14(9-7-13)28-18-11-10-15-16(18)4-3-5-17(15)21(22,23)24/h3-9,18-19H,2,10-12H2,1H3,(H,25,26)/t18-,19+/m1/s1
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InChIKey
YHLQVQKZDZYMIP-MOPGFXCFSA-N
Physicochemical Property
logP
5.324
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
55.76
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: 45107312
SID: 87545339
ChEMBL ID
CHEMBL3427712
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: PT02793, Free fatty acid receptor 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
EC50 = 3.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT02522, Free fatty acid receptor 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
EC50 = 11 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( DS-1558 )
Drug Name DS-1558
Indication
Type 2 diabetes
Preclinical
Target(s)
Free fatty acid receptor 1 (GPR40)
 Target Info 
Agonist