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Also known as: Arv-471, Arv-471 (protac), Wc1u3r1ymi, 2229711-68-4, Arv471, (s)-3-(5-(4-((1-(4-(rel-(1r,2s)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl)piperidin-4-yl)methyl)piperazin-1-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione

Molecular Formula

C₄₅H₄₉N₅O₄

Molecular Weight

723.9 g/mol

InChI Key

TZZDVPMABRWKIZ-XMOGEVODSA-N

FDA UNII

WC1U3R1YMI

Vepdegestrant is an orally available hetero-bifunctional molecule and selective estrogen receptor (ER) alpha-targeted protein degrader, using the proteolysis targeting chimera (PROTAC) technology, with potential antineoplastic activity. Vepdegestrant is composed of an ER alpha ligand attached to an E3 ligase recognition moiety. Upon oral administration,vepdegestrant targets and binds to the ER ligand binding domain on ER alpha. E3 ligase is recruited to the ER by the E3 ligase recognition moiety and ER alpha is tagged by ubiquitin. This causes ubiquitination and degradation of ER alpha by the proteasome. This decreases ER alpha protein levels, decreases the expression of ER alpha-target genes and halts ER-mediated signaling. This results in an inhibition of proliferation in ER alpha-overexpressing tumor cells. In addition, the degradation of the ER alpha protein releases the ARV-471 and can bind to additional ER alpha target proteins. ER alpha is overexpressed in a variety of cancers and plays a key role in cancer cell proliferation.

1 2D Structure

Vepdegestrant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-[6-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

2.1.2 InChI

InChI=1S/C45H49N5O4/c51-37-12-15-39-33(27-37)8-13-38(31-4-2-1-3-5-31)43(39)32-6-9-35(10-7-32)48-20-18-30(19-21-48)28-47-22-24-49(25-23-47)36-11-14-40-34(26-36)29-50(45(40)54)41-16-17-42(52)46-44(41)53/h1-7,9-12,14-15,26-27,30,38,41,43,51H,8,13,16-25,28-29H2,(H,46,52,53)/t38-,41+,43+/m1/s1

2.1.3 InChI Key

TZZDVPMABRWKIZ-XMOGEVODSA-N

2.1.4 Canonical SMILES

C1CC2=C(C=CC(=C2)O)C(C1C3=CC=CC=C3)C4=CC=C(C=C4)N5CCC(CC5)CN6CCN(CC6)C7=CC8=C(C=C7)C(=O)N(C8)C9CCC(=O)NC9=O

2.1.5 Isomeric SMILES

C1CC2=C(C=CC(=C2)O)[C@H]([C@H]1C3=CC=CC=C3)C4=CC=C(C=C4)N5CCC(CC5)CN6CCN(CC6)C7=CC8=C(C=C7)C(=O)N(C8)[C@H]9CCC(=O)NC9=O

2.2 Other Identifiers

2.2.1 UNII

WC1U3R1YMI

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Arv-471

2. Arv-471 (protac)

3. Wc1u3r1ymi

4. 2229711-68-4

5. Arv471

6. (s)-3-(5-(4-((1-(4-(rel-(1r,2s)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl)piperidin-4-yl)methyl)piperazin-1-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione

7. 2614417-52-4

8. Vepdegestrant [inn]

9. Starbld0006985

10. Unii-wc1u3r1ymi

11. Arv 471

12. Arv 471 [who-dd]

13. Chembl5095210

14. Schembl20211870

15. Akos040757430

16. Ms-31245

17. Hy-138642

18. Cs-0159885

19. En300-37105519

20. (2(1)r,2(2)s,8(3)s)-2-hydroxy-2(1),2(2),2(3),2-tetrahydro-7(5,2)-isoindola-6(1,4)-piperazina-4(1,4),8(3)-dipiperidina-2(2,1)-naphthalena-1(1),3(1,4)-dibenzenaoctaphane-7(1),8(2),8(7(3)h)-trione

21. (3s)-3-(5-{4-[(1-{4-[(1r,2s)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl}piperidin-4-yl)methyl]piperazin-1-yl}-1-oxo-2,3-dihydro-1h-isoindol-2-yl)piperidine-2,6-dione

22. (s)-3-(5-(4-((1-(4-((1r,2s)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl)piperidin-4-yl)methyl)piperazin-1-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione

23. 2,6-piperidinedione, 3-(1,3-dihydro-1-oxo-5-(4-((1-(4-((1r,2s)-1,2,3,4-tetrahydro-6-hydroxy-2-phenyl-1-naphthalenyl)phenyl)-4-piperidinyl)methyl)-1-piperazinyl)-2h-isoindol-2-yl)-, (3s)-

2.4 Create Date

2018-06-23

3 Chemical and Physical Properties

Molecular Formula	C₄₅H₄₉N₅O₄
Molecular Weight	723.9 g/mol
XLogP3	6.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	96.4
Heavy Atom Count	54
Formal Charge	0
Complexity	1310
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1