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CAS 1191237-69-0

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Also known as: Gs-441524, 1191237-69-0, Gs441524, Gs 441524, Evo984, (2r,3r,4s,5r)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

Molecular Formula

C₁₂H₁₃N₅O₄

Molecular Weight

291.26 g/mol

InChI Key

BRDWIEOJOWJCLU-LTGWCKQJSA-N

FDA UNII

1BQK176DT6

GS-441524 is an adenosine nucleotide analog antiviral, similar to [remdesivir]. This molecule was patented in 2009. In vitro studies of GS-441524 have determined it has a higher EC50 than remdesivir against a number of viruses, meaning GS-441524 is less potent. GS-441524 continues to be studied in the treatment of Feline Infectious Peritonitis Virus, a coronavirus that only infects cats.

1 2D Structure

CAS 1191237-69-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

2.1.2 InChI

InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1

2.1.3 InChI Key

BRDWIEOJOWJCLU-LTGWCKQJSA-N

2.1.4 Canonical SMILES

C1=C2C(=NC=NN2C(=C1)C3(C(C(C(O3)CO)O)O)C#N)N

2.1.5 Isomeric SMILES

C1=C2C(=NC=NN2C(=C1)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)C#N)N

2.2 Other Identifiers

2.2.1 UNII

1BQK176DT6

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (13c3)-gs-441524

2. (2r,3r,4s,5r)-2-(4-aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furancarbonitrile

3. 13c3 Gs-441524

4. 13c3-gs-441524

5. 2-c-(4-aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-2,5-anhydro-d-altrononitrile

6. Gs 441524

7. Gs-441285

8. Gs-441524

9. Gs-828840

10. Gs441524

2.3.2 Depositor-Supplied Synonyms

1. Gs-441524

2. 1191237-69-0

3. Gs441524

4. Gs 441524

5. Evo984

6. (2r,3r,4s,5r)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

7. Evo-984

8. 1bqk176dt6

9. Evo 984

10. 2-c-(4-aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-2,5-anhydro-d-altrononitrile

11. 2-c-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-anhydro-d-altrononitrile

12. D-altrononitrile, 2-c-(4-aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-2,5-anhydro-

13. (2~{r},3~{r},4~{s},5~{r})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile

14. Reacted Form

15. Mfcd32666994

16. (2r,3r,4s,5r)-2-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

17. U08

18. Unii-1bqk176dt6

19. Chembl2016757

20. Schembl10120689

21. Gtpl11445

22. Chebi:147281

23. Dtxsid201028047

24. Ex-a3056

25. Remdesivir Metabolite(gs-441524)

26. Bdbm50571531

27. S6814

28. Zb1788

29. Gs 441524 [who-dd]

30. Akos037648588

31. Remdesivir Intermediate(gs-441524)

32. Bcp29949-1

33. (2r,3r,4s,5r)-2-(4-aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furancarbonitrile

34. Ac-31365

35. Bs-14744

36. Hy-103586

37. Cs-0028160

38. C22275

39. D78523

40. A933921

41. (2r,3r,4s,5r)-2-(4-aminopyrrolo[1,2-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile

2.4 Create Date

2009-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₃N₅O₄
Molecular Weight	291.26 g/mol
XLogP3	-1.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	291.09675391 g/mol
Monoisotopic Mass	291.09675391 g/mol
Topological Polar Surface Area	150 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	456
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
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

Antiviral Agents

Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly. (See all compounds classified as Antiviral Agents.)

4.2 Absorption, Distribution and Excretion

Absorption

GS-441524 has been found to transport poorly into cells compared to remdesivir.

4.3 Metabolism/Metabolites

GS-441524 is phosphorylated 3 times to form the active nucleoside triphosphate.

4.4 Mechanism of Action

GS-441524 is phosphorylated 3 times to form the active nucleoside triphosphate, which is incorporated into the genome of virions, terminating its replication.

BUILDING BLOCK

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