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FINISHED DOSAGE FORMULATIONS

2 FDF Dossiers, 1 Europe, 1 South Africa

2 FDF Dossiers
1 Europe
1 South Africa

Synopsis

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Chemistry

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Also known as: 4891-15-0, Estracyt, Emcyt (free acid), Leo 299, Ls 299, Nsc-89199

Molecular Formula

C₂₃H₃₂Cl₂NO₆P

Molecular Weight

520.4 g/mol

InChI Key

ADFOJJHRTBFFOF-RBRWEJTLSA-N

FDA UNII

MUZ9585Y7B

A nitrogen mustard linked to estradiol, usually as phosphate; used to treat prostatic neoplasms; also has radiation protective properties.

1 2D Structure

Estramustine phosphate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(8R,9S,13S,14S,17S)-13-methyl-17-phosphonooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate

2.1.2 InChI

InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1

2.1.3 InChI Key

ADFOJJHRTBFFOF-RBRWEJTLSA-N

2.1.4 Canonical SMILES

CC12CCC3C(C1CCC2OP(=O)(O)O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl

2.1.5 Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OP(=O)(O)O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl

2.2 Other Identifiers

2.2.1 UNII

MUZ9585Y7B

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Emcyt

2. Estracyt

3. Estramustin Phosphate

4. Estramustine

5. Estramustine Phosphate Sodium

6. Estramustinphosphate

7. Leo 275

8. Leo-275

9. Leo275

10. Nsc 89199

11. Nsc-89199

12. Nsc89199

13. Phosphate Sodium, Estramustine

14. Phosphate, Estramustin

2.3.2 Depositor-Supplied Synonyms

1. 4891-15-0

2. Estracyt

3. Emcyt (free Acid)

4. Leo 299

5. Ls 299

6. Nsc-89199

7. Estramustine 17-(dihydrogen Phosphate)

8. Chembl1756

9. Muz9585y7b

10. Chebi:68643

11. Ls-299

12. (8r,9s,13s,14s,17s)-13-methyl-17-(phosphonooxy)-7,8,9,11,12,13,14,15,16,17-decahydro-6h-cyclopenta[a]phenanthren-3-yl Bis(2-chloroethyl)carbamate

13. Estradiol, 3-(bis(2-chloroethyl)carbamate) Dihydrogen Phosphate

14. Estra-1,3,5(10)-triene-3,17beta-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen Phosphate)

15. Estradiol, 3-[bis(2-chloroethyl)carbamate] Dihydrogen Phosphate

16. (17beta)-17-(phosphonooxy)estra-1(10),2,4-trien-3-yl Bis(2-chloroethyl)carbamate

17. Nsc 89199

18. Unii-muz9585y7b

19. Ncgc00184995-01

20. Estra-1,3,5(10)-triene-3,17beta-diol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen Phosphate)

21. Nsc89199

22. Einecs 225-512-3

23. Estramustine-phosphate

24. Brn 1898199

25. Dsstox_cid_28593

26. Dsstox_rid_82864

27. Dsstox_gsid_48667

28. Schembl234749

29. Dtxsid7048667

30. Zinc3938713

31. Tox21_113033

32. Bdbm50333645

33. Hy-13627a

34. Akos025401368

35. Ac-1305

36. Db14674

37. Estramustine Phosphate [who-dd]

38. Ncgc00484900-01

39. [(8r,9s,13s,14s,17s)-13-methyl-17-phosphonooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,n-bis(2-chloroethyl)carbamate

40. Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen Phosphate)

41. Cas-4891-15-0

42. Cs-0133861

43. Ab01273936-01

44. 891e150

45. Estramustine 17-(dihydrogen Phosphate) [mi]

46. Q27137070

47. Estra-1,3,5(10)-triene-3,17

48. A-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen Phosphate)

49. Estra-1,3,5(10)-triene-3,17beta-diol3-[bis(2-chloroethyl)carbamate]17-(dihydrogenphosphate)

50. Estra-1,5(10)-triene-3,17-diol (17.beta.)-, 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen Phosphate)

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₂Cl₂NO₆P
Molecular Weight	520.4 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	519.1344301 g/mol
Monoisotopic Mass	519.1344301 g/mol
Topological Polar Surface Area	96.3 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	747
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antineoplastic Agents, Hormonal

Antineoplastic agents that are used to treat hormone-sensitive tumors. Hormone-sensitive tumors may be hormone-dependent, hormone-responsive, or both. A hormone-dependent tumor regresses on removal of the hormonal stimulus, by surgery or pharmacological block. Hormone-responsive tumors may regress when pharmacologic amounts of hormones are administered regardless of whether previous signs of hormone sensitivity were observed. The major hormone-responsive cancers include carcinomas of the breast, prostate, and endometrium; lymphomas; and certain leukemias. (From AMA Drug Evaluations Annual 1994, p2079) (See all compounds classified as Antineoplastic Agents, Hormonal.)

Antineoplastic Agents, Alkylating

A class of drugs that differs from other alkylating agents used clinically in that they are monofunctional and thus unable to cross-link cellular macromolecules. Among their common properties are a requirement for metabolic activation to intermediates with antitumor efficacy and the presence in their chemical structures of N-methyl groups, that after metabolism, can covalently modify cellular DNA. The precise mechanisms by which each of these drugs acts to kill tumor cells are not completely understood. (From AMA, Drug Evaluations Annual, 1994, p2026) (See all compounds classified as Antineoplastic Agents, Alkylating.)

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