Exatecan

Synopsis, Chemistry

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Also known as: 171335-80-1, Exatecan [inn], Dx-8951f, Oc71pp0f89, Dx-8951, (1s,9s)-1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-10h,13h-benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-10,13-dione

Molecular Formula

C₂₄H₂₂FN₃O₄

Molecular Weight

435.4 g/mol

InChI Key

ZVYVPGLRVWUPMP-FYSMJZIKSA-N

FDA UNII

OC71PP0F89

Exatecan has been used in trials studying the treatment of Sarcoma, Leukemia, Lymphoma, Lung Cancer, and Liver Cancer, among others.

1 2D Structure

Exatecan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

2.1.2 InChI

InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1

2.1.3 InChI Key

ZVYVPGLRVWUPMP-FYSMJZIKSA-N

2.1.4 Canonical SMILES

CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O

2.1.5 Isomeric SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O

2.2 Other Identifiers

2.2.1 UNII

OC71PP0F89

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (1s,9s)-1-amino-9-ethyl-5-fluoro-2,3-dihydro-9-hydroxy-4-methyl-1h,12h-benzo(de)pyrano(3',4'-6,7)indolizino(1,2-b)quinoline-10,13(9h,15h)dione Methanesulfonate

2. Dx 8951

3. Dx 8951f

4. Dx-8951

5. Dx-8951a

6. Dx-8951f

7. Exatecan Mesilate Hydrate

8. Exatecan Mesylate

9. Exatecan Methanesulfonate Dihydrate

2.3.2 Depositor-Supplied Synonyms

1. 171335-80-1

2. Exatecan [inn]

3. Dx-8951f

4. Oc71pp0f89

5. Dx-8951

6. (1s,9s)-1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-10h,13h-benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-10,13-dione

7. Dx 8951

8. Unii-oc71pp0f89

9. Exatecan-mesylate

10. (1s,9s)-1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-10h,13h-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13-dione

11. Exatecan [mi]

12. Exatecan [who-dd]

13. Schembl2512959

14. Chembl1614650

15. Dtxsid60169061

16. Chebi:135709

17. Ex-a2683

18. Zinc3800855

19. Nsc829066

20. Akos005146469

21. At33978

22. Bcp9000674

23. Db12185

24. Nsc-829066

25. 10h,13h-benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-10,13-dione, 1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-, (1s,9s)-

26. 10h,13h-benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-10,13-dione, 1-amino-9-ethyl-5-fluoro-1,2,3,9,12,15-hexahydro-9-hydroxy-4-methyl-, (1s-trans)-

27. Ac-32495

28. Bp-27996

29. Hy-13631

30. Db-064817

31. Dx8951;dx 8951;dx-8951

32. 335e801

33. J-521361

34. Q5419343

35. (10s,23s)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₂FN₃O₄
Molecular Weight	435.4 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	435.15943435 g/mol
Monoisotopic Mass	435.15943435 g/mol
Topological Polar Surface Area	106 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	950
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