Giredestrant

Synopsis, Chemistry

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Also known as: 1953133-47-5, Gdc-9545, Giredestrant [inn], Giredestrant [usan], Ro7197597, 28p3du6db3

Molecular Formula

C₂₇H₃₁F₅N₄O

Molecular Weight

522.6 g/mol

InChI Key

GQCXHIKRWBIQMD-AKJBCIBTSA-N

FDA UNII

28P3DU6DB3

Giredestrant is an orally available selective estrogen receptor degrader/downregulator (SERD), with potential antineoplastic activity. Upon oral administration, giredestrant specifically targets and binds to the estrogen receptor (ER) and induces a conformational change that promotes ER degradation. This prevents ER-mediated signaling and inhibits both the growth and survival of ER-expressing cancer cells.

1 2D Structure

Giredestrant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

2.1.2 InChI

InChI=1S/C27H31F5N4O/c1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1

2.1.3 InChI Key

GQCXHIKRWBIQMD-AKJBCIBTSA-N

2.1.4 Canonical SMILES

CC1CC2=C(C(N1CC(CO)(F)F)C3=C(C=C(C=C3F)NC4CN(C4)CCCF)F)NC5=CC=CC=C25

2.1.5 Isomeric SMILES

C[C@@H]1CC2=C([C@H](N1CC(CO)(F)F)C3=C(C=C(C=C3F)NC4CN(C4)CCCF)F)NC5=CC=CC=C25

2.2 Other Identifiers

2.2.1 UNII

28P3DU6DB3

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Gdc-9545

2.3.2 Depositor-Supplied Synonyms

1. 1953133-47-5

2. Gdc-9545

3. Giredestrant [inn]

4. Giredestrant [usan]

5. Ro7197597

6. 28p3du6db3

7. Ro-7197597

8. 3-[(1r,3r)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

9. 3-((1r,3r)-1-(2,6-difluoro-4-((1-(3-fluoropropyl)azetidin-3-yl)amino)phenyl)-3-methyl-1,3,4,9-tetrahydro-2h-pyrido(3,4-b)indol-2-yl)-2,2-difluoropropan-1-ol

10. 3-((1r,3r)-1-(2,6-difluoro-4-((1-(3-fluoropropyl)azetidin-3-yl)amino)phenyl)-3-methyl-1,3,4,9-tetrahydro-2h-pyrido[3,4-b]indol-2-yl)-2,2-difluoropropan-1-ol

11. 3-[(1r,3r)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2h-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

12. Unii-28p3du6db3

13. Giredestrant [who-dd]

14. Chembl4650316

15. Schembl17839430

16. Gdc9545

17. Ex-a3541

18. Bdbm50572808

19. Nsc827275

20. Who 11226

21. At22918

22. Nsc-827275

23. Hy-109176

24. Cs-0116370

25. (1r,3r)-1-(2,6-difluoro-4-((1-(3-fluoropropyl)-3-azetidinyl)amino)phenyl)-.beta.,.beta.-difluoro-1,3,4,9-tetrahydro-3-methyl-2h-pyrido(3,4-b)indole-2-propanol

26. 2h-pyrido(3,4-b)indole-2-propanol, 1-(2,6-difluoro-4-((1-(3-fluoropropyl)-3-azetidinyl)amino)phenyl)-.beta.,.beta.-difluoro-1,3,4,9-tetrahydro-3-methyl-, (1r,3r)-

27. 2h-pyrido(3,4-b)indole-2-propanol, 1-(2,6-difluoro-4-((1-(3-fluoropropyl)-3-azetidinyl)amino)phenyl)-beta,beta-difluoro-1,3,4,9-tetrahydro-3-methyl-, (1r,3r)-

28. 3-((1r,3r)-1-(2,6-difluoro-4-((1-(3-fluoropropyl)azetidin-3-yl)amino)phenyl)-3-methyl-3,4-dihydro-1h-pyrido[3,4-b]indol-2(9h)-yl)-2,2-difluoropropan-1-ol

29. 3-[(1r,3r)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoro-propan-1-ol

30. Znm

2.4 Create Date

2016-08-06

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₁F₅N₄O
Molecular Weight	522.6 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	9
Exact Mass	522.24180244 g/mol
Monoisotopic Mass	522.24180244 g/mol
Topological Polar Surface Area	54.5 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	746
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1