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Chemistry

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Also known as: 96301-34-7, Atamestane [inn], 1-methylandrosta-1,4-diene-3,17-dione, Sh-489, 62ga3k28b6, Atamestanum [latin]

Molecular Formula

C₂₀H₂₆O₂

Molecular Weight

298.4 g/mol

InChI Key

PEPMWUSGRKINHX-TXTPUJOMSA-N

FDA UNII

62GA3K28B6

Atamestane is a synthetic steroidal substance with antineoplastic activity. Atamestane binds irreversibly to and inhibits the enzyme aromatase, thereby blocking the conversion of cholesterol to pregnenolone and the peripheral aromatization of androgenic precursors into estrogens. (NCI04)

1 2D Structure

Atamestane

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8R,9S,10S,13S,14S)-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

2.1.2 InChI

InChI=1S/C20H26O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10-11,15-17H,4-9H2,1-3H3/t15-,16-,17-,19-,20-/m0/s1

2.1.3 InChI Key

PEPMWUSGRKINHX-TXTPUJOMSA-N

2.1.4 Canonical SMILES

CC1=CC(=O)C=C2C1(C3CCC4(C(C3CC2)CCC4=O)C)C

2.1.5 Isomeric SMILES

CC1=CC(=O)C=C2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C)C

2.2 Other Identifiers

2.2.1 UNII

62GA3K28B6

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-methyl-1,4-androstadiene-3,17-dione

2. Sh 489

3. Sh-489

4. Sh489

2.3.2 Depositor-Supplied Synonyms

1. 96301-34-7

2. Atamestane [inn]

3. 1-methylandrosta-1,4-diene-3,17-dione

4. Sh-489

5. 62ga3k28b6

6. Atamestanum [latin]

7. Atamestano [spanish]

8. Atamestano

9. Atamestanum

10. (8r,9s,10s,13s,14s)-1,10,13-trimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-3h-cyclopenta[a]phenanthrene-3,17(6h)-dione

11. Ccris 6528

12. Unii-62ga3k28b6

13. Biomed-777

14. 1-methyl-1,4-androstadiene-3,17-dione

15. Androsta-1,4-diene-3,17-dione, 1-methyl-

16. Atamestane [who-dd]

17. Schembl59128

18. Chembl2105987

19. Dtxsid30869268

20. Zinc4214890

21. Db12194

22. (8r,9s,10s,13s,14s)-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-dione

23. 1-methyl-androsta-1,4-diene-3,17-dione

24. 1-methyl-androsta-1,4 -diene-3,17-dione

25. Q4812727

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₆O₂
Molecular Weight	298.4 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	298.193280068 g/mol
Monoisotopic Mass	298.193280068 g/mol
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	626
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

Enzyme Inhibitors

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

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