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TAK-438

CAS No.:
1260141-27-2
Catalog Number:
AG000QR8
Molecular Formula:
C21H20FN3O6S
Molecular Weight:
461.4634
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$132
- +
5g
95%
In Stock USA
United States
$457
- +
Product Description
Catalog Number:
AG000QR8
Chemical Name:
TAK-438
CAS Number:
1260141-27-2
Molecular Formula:
C21H20FN3O6S
Molecular Weight:
461.4634
MDL Number:
MFCD18633280
IUPAC Name:
(E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
InChI:
InChI=1S/C17H16FN3O2S.C4H4O4/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14;5-3(6)1-2-4(7)8/h2-9,11-12,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChI Key:
ROGSHYHKHPCCJW-WLHGVMLRSA-N
SMILES:
OC(=O)C=CC(=O)O.CNCc1cc(n(c1)S(=O)(=O)c1cccnc1)c1ccccc1F
UNII:
4QW3X4AMLB
Properties
Complexity:
629  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1  
Exact Mass:
461.106g/mol
Formal Charge:
0
Heavy Atom Count:
32  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
461.464g/mol
Monoisotopic Mass:
461.106g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
Title Journal
Discovery of a novel pyrrole derivative 1-[5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl]-N-methylmethanamine fumarate (TAK-438) as a potassium-competitive acid blocker (P-CAB). Journal of medicinal chemistry 20120510
High-throughput screening of potassium-competitive acid blockers. Journal of biomolecular screening 20120201
Characterization of a novel potassium-competitive acid blocker of the gastric H,K-ATPase, 1-[5-(2-fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl]-N-methylmethanamine monofumarate (TAK-438). The Journal of pharmacology and experimental therapeutics 20111101
A study comparing the antisecretory effect of TAK-438, a novel potassium-competitive acid blocker, with lansoprazole in animals. The Journal of pharmacology and experimental therapeutics 20110601
A comparative study on the modes of action of TAK-438, a novel potassium-competitive acid blocker, and lansoprazole in primary cultured rabbit gastric glands. Biochemical pharmacology 20110501
1-[5-(2-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl]-N-methylmethanamine monofumarate (TAK-438), a novel and potent potassium-competitive acid blocker for the treatment of acid-related diseases. The Journal of pharmacology and experimental therapeutics 20101001
Properties