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SUFUGOLIX

CAS No.:
308831-61-0
Catalog Number:
AG00BJ90
Molecular Formula:
C36H31F2N5O4S
Molecular Weight:
667.7242
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
98%
1 week
United States
$207
- +
10mg
98%
1 week
United States
$307
- +
25mg
98%
1 week
United States
$590
- +
50mg
98%
1 week
United States
$957
- +
100mg
98%
1 week
United States
$1623
- +
Product Description
Catalog Number:
AG00BJ90
Chemical Name:
SUFUGOLIX
CAS Number:
308831-61-0
Molecular Formula:
C36H31F2N5O4S
Molecular Weight:
667.7242
MDL Number:
MFCD09837896
IUPAC Name:
1-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
InChI:
InChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)
InChI Key:
UCQSBGOFELXYIN-UHFFFAOYSA-N
SMILES:
CONC(=O)Nc1ccc(cc1)c1sc2c(c1CN(Cc1ccccc1)C)c(=O)n(c(=O)n2Cc1c(F)cccc1F)c1ccccc1
UNII:
56S17Z6X9M
Properties
Complexity:
1090  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
667.206g/mol
Formal Charge:
0
Heavy Atom Count:
48  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
667.732g/mol
Monoisotopic Mass:
667.206g/mol
Rotatable Bond Count:
10  
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1  
Literature
Title Journal
Discovery of 1-{4-[1-(2,6-difluorobenzyl)-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl]phenyl}-3-methoxyurea (TAK-385) as a potent, orally active, non-peptide antagonist of the human gonadotropin-releasing hormone receptor. Journal of medicinal chemistry 20110728
Non-peptide gonadotropin-releasing hormone receptor antagonists. Journal of medicinal chemistry 20080626
Amiloride derivatives and a nonpeptidic antagonist bind at two distinct allosteric sites in the human gonadotropin-releasing hormone receptor. Molecular pharmacology 20080601
Trapping of a nonpeptide ligand by the extracellular domains of the gonadotropin-releasing hormone receptor results in insurmountable antagonism. Molecular pharmacology 20070801
Challenges and opportunities of trapping ligands. Molecular pharmacology 20070801
Determination of the binding mode of thienopyrimidinedione antagonists to the human gonadotropin releasing hormone receptor using structure-activity relationships, site-directed mutagenesis, and homology modeling. Journal of medicinal chemistry 20061019
[An outline of GnRH analogue]. Nihon rinsho. Japanese journal of clinical medicine 20060401
Overlapping, nonidentical binding sites of different classes of nonpeptide antagonists for the human gonadotropin-releasing hormone receptor. Journal of medicinal chemistry 20060126
Synthesis and structure-activity relationships of thieno[2,3-d]pyrimidine-2,4-dione derivatives as potent GnRH receptor antagonists. Bioorganic & medicinal chemistry letters 20031020
Suppression of a pituitary-ovarian axis by chronic oral administration of a novel nonpeptide gonadotropin-releasing hormone antagonist, TAK-013, in cynomolgus monkeys. The Journal of clinical endocrinology and metabolism 20030401
Discovery of a thieno[2,3-d]pyrimidine-2,4-dione bearing a p-methoxyureidophenyl moiety at the 6-position: a highly potent and orally bioavailable non-peptide antagonist for the human luteinizing hormone-releasing hormone receptor. Journal of medicinal chemistry 20030102
Properties