Budiodarone

Synopsis, Chemistry

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Also known as: 335148-45-3, Ati-2042, Budiodarone [usan:inn], Unii-f5y53150c8, F5y53150c8, At1-2042

Molecular Formula

C₂₇H₃₁I₂NO₅

Molecular Weight

703.3 g/mol

InChI Key

ZXOSVKYCXLTVGS-KRWDZBQOSA-N

FDA UNII

F5Y53150C8

Budiodarone (ATI-2042) is an antiarrhythmic related to amiodarone that is currently being studied in clinical trials.

1 2D Structure

Budiodarone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-butan-2-yl] 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate

2.1.2 InChI

InChI=1S/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3/t17-/m0/s1

2.1.3 InChI Key

ZXOSVKYCXLTVGS-KRWDZBQOSA-N

2.1.4 Canonical SMILES

CCC(C)OC(=O)CC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I

2.1.5 Isomeric SMILES

CC[C@H](C)OC(=O)CC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I

2.2 Other Identifiers

2.2.1 UNII

F5Y53150C8

2.3 Synonyms

2.3.1 MeSH Synonyms

1. At1-2042

2.3.2 Depositor-Supplied Synonyms

1. 335148-45-3

2. Ati-2042

3. Budiodarone [usan:inn]

4. Unii-f5y53150c8

5. F5y53150c8

6. At1-2042

7. [(2s)-butan-2-yl] 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate

8. 2-benzofuranacetic Acid, 3-(4-(2-(diethylamino)ethoxy)-3,5-diiodobenzoyl)-, (1s)-1-methylpropyl Ester

9. (1s)-1-methylpropyl 2-(3-(4-(2-(diethylamino)ethoxy)-3,5-diiodobenzoyl)benzofuran-2-

10. (s)-sec-butyl 2-(3-(4-(2-(diethylamino)ethoxy)-3,5-diiodobenzoyl)benzofuran-2-yl)acetate

11. (2s)-butan-2-yl2-(3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl)acetate

12. Budiodarone [usan]

13. (s)-ati 2042

14. Budiodarone [inn]

15. Budiodarone (usan/inn)

16. Budiodarone [who-dd]

17. Schembl1946426

18. Chembl2105631

19. Zxosvkycxltvgs-krwdzbqosa-n

20. Dtxsid301030142

21. Akos040750928

22. Db05519

23. Hy-14834

24. Cs-0003584

25. Ns00069738

26. D09590

27. Q4985107

28. (1s)-1-methylpropyl 2-(3-{4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl}benzofuran-2-yl)acetate

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₁I₂NO₅
Molecular Weight	703.3 g/mol
XLogP3	7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	13
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	69
Heavy Atom Count	35
Formal Charge	0
Complexity	679
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1