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Chemistry

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Also known as: 1496510-51-0, Cort125134, Cort-125134, Relacorilant [inn], Relacorilant [who-dd], Cort 125134

Molecular Formula

C₂₇H₂₂F₄N₆O₃S

Molecular Weight

586.6 g/mol

InChI Key

WANIDIGFXJFFEL-SANMLTNESA-N

FDA UNII

2158753C7E

Relacorilant is an orally available antagonist of the glucocorticoid receptor (GR), with potential antineoplastic activity. Upon administration, relacorilant competitively binds to and blocks GRs. This inhibits the activity of GRs, and prevents both the translocation of the ligand-GR complexes to the nucleus and gene expression of GR-associated genes. This decreases the negative effects that result from excess levels of endogenous glucocorticoids, like those seen when tumors overproduce glucocorticoids. In addition, by binding to GRs and preventing their activity, inhibition with CORT125134 also inhibits the proliferation of GR-overexpressing cancer cells. GRs are overexpressed in certain tumor cell types and promote tumor cell proliferation.

1 2D Structure

Relacorilant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)pyridin-2-yl]methanone

2.1.2 InChI

InChI=1S/C27H22F4N6O3S/c1-35-15-22(14-33-35)41(39,40)36-9-7-18-11-24-17(13-34-37(24)21-4-2-20(28)3-5-21)12-26(18,16-36)25(38)23-10-19(6-8-32-23)27(29,30)31/h2-6,8,10-11,13-15H,7,9,12,16H2,1H3/t26-/m0/s1

2.1.3 InChI Key

WANIDIGFXJFFEL-SANMLTNESA-N

2.1.4 Canonical SMILES

CN1C=C(C=N1)S(=O)(=O)N2CCC3=CC4=C(CC3(C2)C(=O)C5=NC=CC(=C5)C(F)(F)F)C=NN4C6=CC=C(C=C6)F

2.1.5 Isomeric SMILES

CN1C=C(C=N1)S(=O)(=O)N2CCC3=CC4=C(C[C@@]3(C2)C(=O)C5=NC=CC(=C5)C(F)(F)F)C=NN4C6=CC=C(C=C6)F

2.2 Other Identifiers

2.2.1 UNII

2158753C7E

2.3 Synonyms

2.3.1 MeSH Synonyms

1. ((4ar)-1-(4-fluorophenyl)-6-((1-methyl-1h-pyrazol-4-yl)sulfonyl)-1,4,5,6,7,8-hexahydro-4ah-pyrazolo(3,4-g)isoquinolin-4a-yl)(4-(trifluoromethyl)-2-pyridinyl)methanone

2. Cort125134

3. Methanone, ((4ar)-1-(4-fluorophenyl)-1,4,5,6,7,8-hexahydro-6-((1-methyl-1h-pyrazol-4-yl)sulfonyl)-4ah-pyrazolo(3,4-g)isoquinolin-4a-yl)(4-(trifluoromethyl)-2-pyridinyl)-

2.3.2 Depositor-Supplied Synonyms

1. 1496510-51-0

2. Cort125134

3. Cort-125134

4. Relacorilant [inn]

5. Relacorilant [who-dd]

6. Cort 125134

7. Chembl4068611

8. Relacorilant (usan)

9. 2158753c7e

10. Relacorilant [usan]

11. [(4ar)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)pyridin-2-yl]methanone

12. Methanone, [(4ar)-1-(4-fluorophenyl)-1,4,5,6,7,8-hexahydro-6-[(1-methyl-1h-pyrazol-4-yl)sulfonyl]-4ah-pyrazolo[3,4-g]isoquinolin-4a-yl][4-(trifluoromethyl)-2-pyridinyl]-

13. ((4ar)-1-(4-fluorophenyl)-6-(1-methyl-1h-pyrazole-4-sulfonyl)-1,4,5,6,7,8-hexahydro-4ah-pyrazolo(3,4-g)isoquinolin-4a-yl)(4-(trifluoromethyl)pyridin-2-yl)methanone

14. Methanone, ((4ar)-1-(4-fluorophenyl)-1,4,5,6,7,8-hexahydro-6-((1-methyl-1h-pyrazol-4-yl)sulfonyl)-4ah-pyrazolo(3,4-g)isoquinolin-4a-yl)(4-(trifluoromethyl)-2-pyridinyl)-

15. (r)-(1-(4-fluorophenyl)-6-((1-methyl-1h-pyrazol-4-yl)sulfonyl)-1,4,5,6,7,8-hexahydro-4ah-pyrazolo(3,4-g)isoquinolin-4a-yl)(4-(trifluoromethyl)pyridin-2-yl)methanone

16. (r)-(1-(4-fluorophenyl)-6-((1-methyl-1h-pyrazol-4-yl)sulfonyl)-1,4,5,6,7,8-hexahydro-4ah-pyrazolo[3,4-g]isoquinolin-4a-yl)(4-(trifluoromethyl)pyridin-2-yl)methanone

17. Relacorilant [usan:inn]

18. Schembl15454999

19. Dtxsid801099345

20. Unii-2158753c7e

21. Ex-a4253

22. Bdbm50265673

23. Nsc812727

24. Zinc141949519

25. Db14976

26. Nsc-812727

27. Ac-36530

28. Cort 125134cort 125134

29. Hy-109042

30. Cs-0031484

31. J3.651.009i

32. D11336

33. F78015

34. A936317

35. ((4ar)-1-(4-fluorophenyl)-6-((1-methyl-1h-pyrazol-4-yl)sulfonyl)-1,4,5,6,7,8-hexahydro-4ah-pyrazolo(3,4-g)isoquinolin-4a-yl)(4-(trifluoromethyl)-2-pyridinyl)methanone

36. (r)-(1-(4-fluorophenyl)-6-((1-methyl-1h-pyrazol-4-yl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1h-pyrazolo[3,4-g]isoquinolin-4a-yl)(4-(trifluoromethyl)pyridin-2-yl)methanone

2.4 Create Date

2014-03-10

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₂F₄N₆O₃S
Molecular Weight	586.6 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Exact Mass	586.14102241 g/mol
Monoisotopic Mass	586.14102241 g/mol
Topological Polar Surface Area	111 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	1140
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