General Information of the Compound
Compound ID
CP0108032
Compound Name
(S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid
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Synonyms
196808-45-4
2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID
3433GY7132
CHEMBL107367
FARGLITAZAR
Farglitazar
Farglitazar [USAN:INN]
Farglitazar [USAN]
GI 262570
GI-262570
GI-262570X
GI262570
L-Tyrosine, N-(2-benzoylphenyl)-o-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)
L-Tyrosine, N-(2-benzoylphenyl)-o-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-
L-tyrosine, N-(2-benzoylphenyl)-O-[2-(5-methyl-
N-(o-Benzoylphenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-L-tyrosine
UNII-3433GY7132
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Structure
Formula
C34H30N2O5
Molecular Weight
546.623
Canonical SMILES
Cc1oc(nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)-c1ccccc1
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InChI
InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1
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InChIKey
ZZCHHVUQYRMYLW-HKBQPEDESA-N
CAS
196808-45-4
Physicochemical Property
logP
6.61032
Rotatable Bonds
12
Heavy Atom Count
41
Polar Areas
101.66
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
41

"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: 170364
SID: 12015156
ChEMBL ID
CHEMBL107367
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: PT00910, Peroxisome proliferator-activated receptor alpha
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  1
1
EC50 = 122 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 321 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000044 CV-1
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  2
1
EC50 = 450 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 457.09 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 345 nM
2 EC50 = 457.09 nM
3 IC50 = 1217 nM
4 IC50 = 2870 nM
5 Ki = 489.78 nM
6 Ki = 490 nM
Protein ID: PT00915, Peroxisome proliferator-activated receptor gamma
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  2
1
EC50 = 0.3388 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 0.34 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 0.6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000053 COS-7
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  1
1
EC50 = 1.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 0.3388 nM
2 EC50 = 5 nM
3 IC50 = 25 nM
4 IC50 = 217 nM
5 Ki = 1.1 nM
6 Ki = 1.148 nM
Protein ID: PT02973, Peroxisome proliferator-activated receptor gamma
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  1
1
EC50 = 0.3548 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( FARGLITAZAR )
Drug Name FARGLITAZAR
Indication
Type-1 diabetes
Phase 3
Target(s)
Peroxisome proliferator-activated receptor gamma (PPAR-gamma)
 Target Info 
Modulator