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Chemistry

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Also known as: Nd-630, 1434635-54-7, Gs-acc, Ndi-010976, Gs-0976, Firsocostat [usan]
Molecular Formula
C28H31N3O8S
Molecular Weight
569.6  g/mol
InChI Key
ZZWWXIBKLBMSCS-FQEVSTJZSA-N
FDA UNII
XE10NJQ95M

Firsocostat
Firsocostat is under investigation in clinical trial NCT02781584 (Safety, Tolerability, and Efficacy of Selonsertib, Firsocostat, and Cilofexor in Adults With Nonalcoholic Steatohepatitis (NASH)).
1 2D Structure

Firsocostat

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
2.1.2 InChI
InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1
2.1.3 InChI Key
ZZWWXIBKLBMSCS-FQEVSTJZSA-N
2.1.4 Canonical SMILES
CC1=C(SC2=C1C(=O)N(C(=O)N2CC(C3=CC=CC=C3OC)OC4CCOCC4)C(C)(C)C(=O)O)C5=NC=CO5
2.1.5 Isomeric SMILES
CC1=C(SC2=C1C(=O)N(C(=O)N2C[C@@H](C3=CC=CC=C3OC)OC4CCOCC4)C(C)(C)C(=O)O)C5=NC=CO5
2.2 Other Identifiers
2.2.1 UNII
XE10NJQ95M
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 2-(1-((2r)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno(2,3-d)pyrimidin-3-yl)-2-methylpropanoic Acid

2. Gs-0976

2.3.2 Depositor-Supplied Synonyms

1. Nd-630

2. 1434635-54-7

3. Gs-acc

4. Ndi-010976

5. Gs-0976

6. Firsocostat [usan]

7. Xe10njq95m

8. 2-[1-[(2r)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic Acid

9. (r)-2-(1-(2-(2-methoxyphenyl)-2-((tetrahydro-2h-pyran-4-yl)oxy)ethyl)-5-methyl-6-(oxazol-2-yl)-2,4-dioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2h)-yl)-2-methylpropanoic Acid

10. 2-(1-((2r)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl)-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno(2,3-d)pyrimidin-3-yl)-2-methylpropanoic Acid

11. Firsocostat [inn]

12. Firsocostat (usan/inn)

13. Unii-xe10njq95m

14. Firsocostat (gs-0976)

15. Firsocostat [who-dd]

16. Schembl14945041

17. Gtpl10645

18. Amy16826

19. Ex-a2586

20. Firsocostat(nd-630,gs-0976)

21. Nd 630;nd630

22. S8893

23. Who 10738

24. Akos037648731

25. Zinc207531097

26. Cs-6509

27. Ac-31460

28. Bs-15388

29. Hy-16901

30. Nd-630; Ndi-010976; Firsocostat

31. D11640

32. 1,4-dihydro-1-((2r)-2-(2-methoxyphenyl)-2-((tetrahydro-2h-pyran-4-yl)oxy)ethyl)-.alpha.,.alpha.,5-trimethyl-6-(2-oxazolyl)-2,4-dioxothieno(2,3-d)pyrimidine-3(2h)-acetic Acid

33. 1,4-dihydro-1-((2r)-2-(2-methoxyphenyl)-2-((tetrahydro-2h-pyran-4-yl)oxy)ethyl)-alpha,alpha,5-trimethyl-6-(2-oxazolyl)-2,4-dioxothieno(2,3-d)pyrimidine-3(2h)-acetic Acid

34. 2-[1-[(r)-beta-[(tetrahydro-2h-pyran-4-yl)oxy]-2-methoxyphenethyl]-2,4-dioxo-5-methyl-6-(oxazole-2-yl)-1,2-dihydrothieno[2,3-d]pyrimidine-3(4h)-yl]-2-methylpropanoic Acid

35. Thieno(2,3-d)pyrimidine-3(2h)-acetic Acid, 1,4-dihydro-1-((2r)-2-(2-methoxyphenyl)-2-((tetrahydro-2h-pyran-4-yl)oxy)ethyl)-.alpha.,.alpha.,5-trimethyl-6-(2-oxazolyl)-2,4-dioxo-

2.4 Create Date
2013-06-11
3 Chemical and Physical Properties
Molecular Weight 569.6 g/mol
Molecular Formula C28H31N3O8S
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass569.18318613 g/mol
Monoisotopic Mass569.18318613 g/mol
Topological Polar Surface Area160 Ų
Heavy Atom Count40
Formal Charge0
Complexity947
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Enzyme Inhibitors

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)


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