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1000413-72-8,MFCD18251445
Catalog No.:AA0000JU
1000413-72-8 | 3-Benzofuranacetic acid, 6-[[2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl]methoxy]-2,3-dihydro-, (3S)-
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1mg
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1 week  
$129.00
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2mg
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1 week  
$135.00
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5mg
98%
1 week  
$195.00
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10mg
98%
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$270.00
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250mg
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  • Technical Information
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA0000JU
Chemical Name:
3-Benzofuranacetic acid, 6-[[2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl]methoxy]-2,3-dihydro-, (3S)-
CAS Number:
1000413-72-8
Molecular Formula:
C29H32O7S
Molecular Weight:
524.6252
MDL Number:
MFCD18251445
IUPAC Name:
2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
InChI:
InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
InChI Key:
BZCALJIHZVNMGJ-HSZRJFAPSA-N
SMILES:
OC(=O)C[C@@H]1COc2c1ccc(c2)OCc1cccc(c1)c1c(C)cc(cc1C)OCCCS(=O)(=O)C
UNII:
GLP1W4JXAH
Properties
Computed Properties
 
Complexity:
828  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
524.187g/mol
Formal Charge:
0
Heavy Atom Count:
37  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
524.628g/mol
Monoisotopic Mass:
524.187g/mol
Rotatable Bond Count:
11  
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7  

Synonyms
 
(6-((2',6'-dimethyl-4'-(3-(methylsulfonyl)propoxy)biphenyl-3-yl)methoxy)-2,3-dihydro-1-benzofuran-3-yl)acetic acid hemihydrate 
fasiglifam 
(S)-2-(6-((2',6'-Dimethyl-4'-(3-(methylsulfonyl)propoxy)-[1,1'-biphenyl]-3-yl)methoxy)-2,3-dihydrobenzofuran-3-yl)acetic acid 
CHEMBL1829174 
[(3s)-6-({2',6'-Dimethyl-4'-[3-(Methylsulfonyl)propoxy]biphenyl-3-Yl}methoxy)-2,3-Dihydro-1-Benzofuran-3-Yl]acetic Acid 
3-Benzofuranacetic acid, 6-[[2',6'-diMethyl-4'-[3-(Methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl]Methoxy]-2,3-dihydro-, (3S)- 
J-501277 
(3S)-6-[[2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl]methoxy]-2,3-dihydro-3-benzofuranacetic acid 
[(3S)-6-({3-[4-(3-methanesulfonylpropoxy)-2,6-dimethylphenyl]phenyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid 
Fasiglifam [USAN:INN] 
4phu 
((3S)-6-((3-(4-(3-Methanesulfonylpropoxy)-2,6-dimethylphenyl]phenyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl)acetic acid 
TAK-875 
[(3S)-6-([2',6'-DIMETHYL-4'-[3-(METHYLSULFONYL)PROPOXY]BIPHENYL-3-YL]METHOXY)-2,3-DIHYDRO-1-BENZOFURAN-3-YL]ACETIC ACID 
Fasiglifam (INN) 
PubChem24441 
TAK-875(Fasiglifam) 
cc-64 
SCHEMBL204652 
GTPL6484 
C29H32O7S 
KS-00001CRE 
AOB2992 
TAK-875 
EX-A203 
QCR-231 
BZCALJIHZVNMGJ-HSZRJFAPSA-N 
1234474-57-7 
BCP02430 
ABP000968 
BDBM50386790 
MFCD18251445 
ZINC68208039 
AKOS025289552 
Fasiglifam 
CS-0282 
DB12491 
PB24359 
RL00005 
RL00413 
NCGC00346669-01 
AC-25651 
AK170559 
AT-35664 
HY-10480 
1000413-72-8 
SC-86271 
AB0033816 
A8339 
X7587 
D10336 
Q-4156 
1000413-72-8 , TAK875 , TAK 875 
2-[(3S)-6-({3-[4-(3-methanesulfonylpropoxy)-2,6-dimethylphenyl]phenyl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid 
2YB 
Fasiglifam [INN] 
TAK875 
D0V1WQ 
CHEMBL2047159 
ACN-037499 
A11018 
C557331 
(6-((2',6'-dimethyl-4'-(3-(methylsulfonyl)propoxy)biphenyl-3-yl)methoxy)-2,3-dihydro-1-benzofuran-3-yl)acetic acid hemihydrate 
109635-64-5 
TAK 875 
UNII-GLP1W4JXAH 
GLP1W4JXAH 
Literature

Title: Fasiglifam (TAK-875): Mechanistic Investigation and Retrospective Identification of Hazards for Drug Induced Liver Injury.

Journal: Toxicological sciences : an official journal of the Society of Toxicology 20180601

Title: Fasiglifam (TAK-875) Alters Bile Acid Homeostasis in Rats and Dogs: A Potential Cause of Drug Induced Liver Injury.

Journal: Toxicological sciences : an official journal of the Society of Toxicology 20170501

Title: Development and Characterization of a Potent Free Fatty Acid Receptor 1 (FFA1) Fluorescent Tracer.

Journal: Journal of medicinal chemistry 20160526

Title: Efficacy and safety of fasiglifam (TAK-875), a G protein-coupled receptor 40 agonist, in Japanese patients with type 2 diabetes inadequately controlled by diet and exercise: a randomized, double-blind, placebo-controlled, phase III trial.

Journal: Diabetes, obesity & metabolism 20150701

Title: High-resolution structure of the human GPR40 receptor bound to allosteric agonist TAK-875.

Journal: Nature 20140904

Title: A novel antidiabetic drug, fasiglifam/TAK-875, acts as an ago-allosteric modulator of FFAR1.

Journal: PloS one 20130101

Title: Safety, tolerability, pharmacokinetics, and pharmacodynamic properties of the GPR40 agonist TAK-875: results from a double-blind, placebo-controlled single oral dose rising study in healthy volunteers.

Journal: Journal of clinical pharmacology 20120701

Title: A multiple-ascending-dose study to evaluate safety, pharmacokinetics, and pharmacodynamics of a novel GPR40 agonist, TAK-875, in subjects with type 2 diabetes.

Journal: Clinical pharmacology and therapeutics 20120701

Title: Optimization of (2,3-dihydro-1-benzofuran-3-yl)acetic acids: discovery of a non-free fatty acid-like, highly bioavailable G protein-coupled receptor 40/free fatty acid receptor 1 agonist as a glucose-dependent insulinotropic agent.

Journal: Journal of medicinal chemistry 20120426

Title: Could FFAR1 assist insulin secretion in type 2 diabetes?

Journal: Lancet (London, England) 20120414

Title: TAK-875 versus placebo or glimepiride in type 2 diabetes mellitus: a phase 2, randomised, double-blind, placebo-controlled trial.

Journal: Lancet (London, England) 20120414

Title: GPR40-induced insulin secretion by the novel agonist TAK-875: first clinical findings in patients with type 2 diabetes.

Journal: Diabetes, obesity & metabolism 20120301

Title: The effects of TAK-875, a selective G protein-coupled receptor 40/free fatty acid 1 agonist, on insulin and glucagon secretion in isolated rat and human islets.

Journal: The Journal of pharmacology and experimental therapeutics 20120201

Title: Identification of a potent and selective free fatty acid receptor 1 (FFA1/GPR40) agonist with favorable physicochemical and in vitro ADME properties.

Journal: Journal of medicinal chemistry 20111013

Title: TAK-875, an orally available G protein-coupled receptor 40/free fatty acid receptor 1 agonist, enhances glucose-dependent insulin secretion and improves both postprandial and fasting hyperglycemia in type 2 diabetic rats.

Journal: The Journal of pharmacology and experimental therapeutics 20111001

Title: Discovery of TAK-875: A Potent, Selective, and Orally Bioavailable GPR40 Agonist.

Journal: ACS medicinal chemistry letters 20100909

Title: Free fatty acids regulate insulin secretion from pancreatic beta cells through GPR40.

Journal: Nature 20030313

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