Firsocostat

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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 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 Formula	C₂₈H₃₁N₃O₈S
Molecular Weight	569.6 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	569.18318613 g/mol
Monoisotopic Mass	569.18318613 g/mol
Topological Polar Surface Area	160 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	947
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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.)