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Also known as: Kpt-8602, 1642300-52-4, Eltanexor [inn], Eltanexor [usan], Eltanexor [who-dd], (e)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1h-1,2,4-triazol-1-yl)-2-(pyrimidin-5-yl)acrylamide

Molecular Formula

C₁₇H₁₀F₆N₆O

Molecular Weight

428.29 g/mol

InChI Key

JFBAVWVBLRIWHM-AWNIVKPZSA-N

FDA UNII

Q59IQJ9NTK

Eltanexor is an orally bioavailable inhibitor of exportin-1 (XPO1; chromosome region maintenance 1 protein homolog; CRM1), with potential antineoplastic activity. Upon administration, eltanexor binds to the XPO1 cargo binding site, which prevents the XPO1-mediated nuclear export of cargo proteins such as tumor suppressor proteins (TSPs), including p53, p73, BRCA1/2, pRB, FOXO, and other growth regulatory proteins and leads to their selective accumulation in the nuclei of tumor cells. As a selective inhibitor of nuclear export (SINE), KPT-8602 restores the nuclear localization and function of tumor suppressing proteins which leads to the induction of apoptosis in tumor cells. XPO1, the major export factor that transports proteins from the nucleus to the cytoplasm, is overexpressed in a variety of cancer cell types while minimally expressed in normal, healthy cells. The export of tumor suppressor proteins into the cytoplasm prevents them from initiating apoptosis and leads to uncontrolled tumor cell proliferation.

1 2D Structure

Eltanexor

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide

2.1.2 InChI

InChI=1S/C17H10F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-8H,(H2,24,30)/b13-6+

2.1.3 InChI Key

JFBAVWVBLRIWHM-AWNIVKPZSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C2=NN(C=N2)C=C(C3=CN=CN=C3)C(=O)N

2.1.5 Isomeric SMILES

C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C2=NN(C=N2)/C=C(\C3=CN=CN=C3)/C(=O)N

2.2 Other Identifiers

2.2.1 UNII

Q59IQJ9NTK

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (e)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1,2,4-triazol-1-yl)-2-pyrimidin-5-ylprop-2-enamide

2. Kpt-8602

2.3.2 Depositor-Supplied Synonyms

1. Kpt-8602

2. 1642300-52-4

3. Eltanexor [inn]

4. Eltanexor [usan]

5. Eltanexor [who-dd]

6. (e)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1h-1,2,4-triazol-1-yl)-2-(pyrimidin-5-yl)acrylamide

7. Q59iqj9ntk

8. Kpt8602

9. (e)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide

10. (2e)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1h-1,2,4-triazol-1-yl)-2-(pyrimidin-5-yl)prop-2-enamide

11. Eltanexor (usan/inn)

12. Eltanexor [usan:inn]

13. Unii-q59iqj9ntk

14. Kpt-8602; Eltanexor

15. Chembl4297623

16. Schembl16324809

17. Gtpl10037

18. Ex-a2433

19. Nsc794443

20. S8397

21. Who 10496

22. Ccg-268977

23. Cs-5947

24. Nsc-794443

25. Ac-36070

26. Bs-15585

27. Hy-100423

28. C73170

29. D11499

30. 5-pyrimidineacetamide, .alpha.-((3-(3,5-bis(trifluoromethyl)phenyl)-1h-1,2,4-triazol-1-yl)methylene)-, (.alpha.e)-

31. 5-pyrimidineacetamide, Alpha-((3-(3,5-bis(trifluoromethyl)phenyl)-1h-1,2,4-triazol-1-yl)methylene)-, (alphae)-

2.4 Create Date

2015-01-12

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₀F₆N₆O
Molecular Weight	428.29 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	428.08202794 g/mol
Monoisotopic Mass	428.08202794 g/mol
Topological Polar Surface Area	99.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	626
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1