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Chemistry

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Also known as: Td-5108, 866933-46-2, J4vnv64arb, 1,2-dihydro-n-[(3-endo)-8-[(2r)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]oct-3-yl]-1-(1-methylethyl)-2-oxo-3-quinolinecarboxamide, 3-quinolinecarboxamide, 1,2-dihydro-n-((3-endo)-8-((2r)-2-hydroxy-3-(methyl(methylsulfonyl)amino)propyl)-8-azabicyclo(3.2.1)oct-3-yl)-1-(1-methylethyl)-2-oxo-, Td 5108
Molecular Formula
C25H36N4O5S
Molecular Weight
504.6  g/mol
InChI Key
HXLOHDZQBKCUCR-VTHDOGFWSA-N
FDA UNII
J4VNV64ARB

Velusetrag
Velusetrag has been used in trials studying the treatment of Gastroparesis and Alzheimer's Disease. It is a highly selective serotonin receptor agonist effective in patients with chronic constipation. It is being developed by Theravance. Velusetrag was discovered by Theravance through the application of its multivalent drug design in a research program dedicated to finding new treatments for GI motility disorders.
1 2D Structure

Velusetrag

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N-[(1S,5R)-8-[(2R)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
2.1.2 InChI
InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18?,19-,20+,21-/m0/s1
2.1.3 InChI Key
HXLOHDZQBKCUCR-VTHDOGFWSA-N
2.1.4 Canonical SMILES
CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3CC4CCC(C3)N4CC(CN(C)S(=O)(=O)C)O
2.1.5 Isomeric SMILES
CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C[C@H](CN(C)S(=O)(=O)C)O
2.2 Other Identifiers
2.2.1 UNII
J4VNV64ARB
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 1-isopropyl-2-oxo-1,2-dihydroquinoline-3-carboxylic Acid ((1s,3r,5r)-8-((r)-2-hydroxy-3-(methanesulfonyl-methyl-amino)propyl)-8-aza-bicyclo(3.2.1)oct-3-yl)amide

2. Td-5108

3. Td5108

2.3.2 Depositor-Supplied Synonyms

1. Td-5108

2. 866933-46-2

3. J4vnv64arb

4. 1,2-dihydro-n-[(3-endo)-8-[(2r)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]oct-3-yl]-1-(1-methylethyl)-2-oxo-3-quinolinecarboxamide

5. 3-quinolinecarboxamide, 1,2-dihydro-n-((3-endo)-8-((2r)-2-hydroxy-3-(methyl(methylsulfonyl)amino)propyl)-8-azabicyclo(3.2.1)oct-3-yl)-1-(1-methylethyl)-2-oxo-

6. Td 5108

7. Velusetrag [usan]

8. Velusetrag [inn]

9. Unii-j4vnv64arb

10. Velusetrag [usan:inn]

11. Velusetrag [who-dd]

12. Gtpl8425

13. Schembl2917361

14. Chembl2087337

15. Dtxsid001029768

16. Serotonin 5-ht4 Receptor Agonists

17. Bdbm50391069

18. Zinc15821733

19. Compound 15 [pmid 22959244]

20. Db12702

21. Hy-10457

22. Cs-0002610

23. E98885

24. N-((1r,3r,5s)-8-((2r)-2-hydroxy-3-(methyl(methylsulfonyl)amino)propyl)-8- Azabicyclo(3.2.1)oct-3-yl)-1-(1-methylethyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide

25. N-((1r,3r,5s)-8-((2r)-2-hydroxy-3-(methyl(methylsulfonyl)amino)propyl)-8-azabicyclo(3.2.1)oct-3-yl)-1-(1-methylethyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide

26. N-[(1r,5s)-8-[(2r)-2-hydroxy-3-(methyl-methylsulfonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide

27. N-[(1s,5r)-8-[(2r)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide

2.4 Create Date
2006-11-06
3 Chemical and Physical Properties
Molecular Weight 504.6 g/mol
Molecular Formula C25H36N4O5S
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass504.24064144 g/mol
Monoisotopic Mass504.24064144 g/mol
Topological Polar Surface Area119 Ų
Heavy Atom Count35
Formal Charge0
Complexity932
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 Pharmacology

Studies demonstrating the in vivo preclinical profile of Velusetrag showed that the compound has potent 5-HT4 receptor agonist activity by several routes of administration, including oral, providing robust prokinetic activity in the digestive tract of three different animal species, consistent with its highly potent and selective 5-HT4 receptor agonist in vitro profile.


4.2 Mechanism of Action

Velusetrag is a potent, highly selective agonist with high intrinsic activity at the 5-HT4 receptor. Relative to other 5-HT receptor types, Velusetrag is > 500-fold selective for binding to the human 5-HT4 receptor. Theravance anticipates that the high degree of selectivity of Velusetrag provides the potential for it to be a better and safer medicine for the treatment of patients with severe constipation and possibly constipation predominant irritable bowel syndrome.


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