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Chemistry

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Also known as: Sar439859, 2114339-57-8, Sar-439859, Amcenestrant [inn], Amcenestrant [usan], Tbf1nhy02o

Molecular Formula

C₃₁H₃₀Cl₂FNO₃

Molecular Weight

554.5 g/mol

InChI Key

KISZAGQTIXIVAR-VWLOTQADSA-N

FDA UNII

TBF1NHY02O

Amcenestrant is an orally available, nonsteroidal selective estrogen receptor degrader/downregulator (SERD), with potential antineoplastic activity. Upon oral administration, amcenestrant 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

Amcenestrant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1

2.1.3 InChI Key

KISZAGQTIXIVAR-VWLOTQADSA-N

2.1.4 Canonical SMILES

C1CC2=C(C=CC(=C2)C(=O)O)C(=C(C1)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)OC5CCN(C5)CCCF

2.1.5 Isomeric SMILES

C1CC2=C(C=CC(=C2)C(=O)O)C(=C(C1)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)O[C@H]5CCN(C5)CCCF

2.2 Other Identifiers

2.2.1 UNII

TBF1NHY02O

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Sar439859

2. 2114339-57-8

3. Sar-439859

4. Amcenestrant [inn]

5. Amcenestrant [usan]

6. Tbf1nhy02o

7. (s)-8-(2,4-dichlorophenyl)-9-(4-((1-(3-fluoropropyl)pyrrolidin-3-yl)oxy)phenyl)-6,7-dihydro-5h-benzo[7]annulene-3-carboxylic Acid

8. 6-(2,4-dichlorophenyl)-5-[4-[(3s)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7h-benzo[7]annulene-2-carboxylic Acid

9. 8-(2,4-dichlorophenyl)-9-[4-[[(3s)-1-(3-fluoropropyl)-3-pyrrolidinyl]oxy]phenyl]-6,7-dihydro-5h-benzocycloheptene-3-carboxylic Acid

10. 5h-benzocycloheptene-3-carboxylic Acid, 8-(2,4-dichlorophenyl)-9-(4-(((3s)-1-(3-fluoropropyl)-3-pyrrolidinyl)oxy)phenyl)-6,7-dihydro-

11. 6-(2,4-dichlorophenyl)-5-[4-[(3~{s})-1-(3-fluoranylpropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7~{h}-benzo[7]annulene-2-carboxylic Acid

12. 8-(2,4-dichlorophenyl)-9-(4-(((3s)-1-(3-fluoropropyl)-3-pyrrolidinyl)oxy)phenyl)-6,7-dihydro-5h-benzocycloheptene-3-carboxylic Acid

13. Unii-tbf1nhy02o

14. Amcenestrant [jan]

15. Amcenestrant [who-dd]

16. Chembl4475463

17. Schembl19131426

18. Us9714221, Example 51

19. Bdbm263716

20. Ex-a4678

21. Nsc827675

22. S9609

23. Who 11312

24. Nsc-827675

25. Hy-133017

26. Cs-0109407

27. Q66885452

28. 8-(2,4-dichlorophenyl)-9-(4-(((3s)-1-(3-fluoropropyl)pyrrolidin-3-yl)oxy)phenyl)-6,7-dihydro-5h-benzo(7)annulene-3-carboxylic Acid

29. L5b

2.4 Create Date

2017-10-07

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₃₀Cl₂FNO₃
Molecular Weight	554.5 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	553.1586774 g/mol
Monoisotopic Mass	553.1586774 g/mol
Topological Polar Surface Area	49.8 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	832
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