CMX-2043

Synopsis, Chemistry

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1 Drug(s) in Development

1 Drug(s) in Development

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Also known as: Cmx-2043, Lip-ea, R-lip-ea-oh, 910627-26-8, 83v80o4xy1, R-lipoic acid-l-glutamate-l-alanine

Molecular Formula

C₁₆H₂₆N₂O₆S₂

Molecular Weight

406.5 g/mol

InChI Key

MQXRTCVZPIHBLD-TUAOUCFPSA-N

FDA UNII

83V80O4XY1

CMX-2043 has been used in trials studying the treatment and prevention of Non STEMI, Unstable Angina, Stable Coronary Artery Disease, and Percutaneous Coronary Intervention.

1 2D Structure

CMX-2043

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C16H26N2O6S2/c1-10(16(23)24)17-15(22)12(6-7-14(20)21)18-13(19)5-3-2-4-11-8-9-25-26-11/h10-12H,2-9H2,1H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/t10-,11+,12-/m0/s1

2.1.3 InChI Key

MQXRTCVZPIHBLD-TUAOUCFPSA-N

2.1.4 Canonical SMILES

CC(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCCCC1CCSS1

2.1.5 Isomeric SMILES

C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCC[C@@H]1CCSS1

2.2 Other Identifiers

2.2.1 UNII

83V80O4XY1

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Alpha-n-(1,2-dithiolane-3-pentanoyl)-l-glutamyl-l-alanine

2. Alpha-n-(1,2-dithiolane-3-pentanoyl)glutamylalanine

3. Cmx-2043

2.3.2 Depositor-Supplied Synonyms

1. Cmx-2043

2. Lip-ea

3. R-lip-ea-oh

4. 910627-26-8

5. 83v80o4xy1

6. R-lipoic Acid-l-glutamate-l-alanine

7. Unii-83v80o4xy1

8. Schembl9282164

9. Chembl3099551

10. Db12795

11. Hy-119152

12. Cs-0069067

13. Q27269454

14. N-[5-[(3r)-1,2-dithiolane-3-yl]pentanoyl]-l-glu-l-ala-oh

15. Alpha-n-((r )-1,2-dithiolane-3-pentanoyl)-l-glutamyl-l-alanine

16. .alpha.-n-((r )-1,2-dithiolane-3-pentanoyl)-l-glutamyl-l-alanine

17. L-alanine, N-(5-(3r)-1,2-dithiolan-3-yl-1-oxopentyl)-l-alpha-glutamyl-

18. L-alanine, N-(5-(3r)-1,2-dithiolan-3-yl-1-oxopentyl)-l-.alpha.-glutamyl-

19. (4s)-4-(5-((3r)-dithiolan-3-yl)pentanoylamino)-5-(((1s)-2-hydroxy-1-methyl-2-oxo-ethyl)amino)-5-oxo-pentanoic Acid

20. (4s)-5-[[(1s)-1-carboxyethyl]amino]-4-[5-[(3r)-dithiolan-3-yl]pentanoylamino]-5-oxopentanoic Acid

2.4 Create Date

2010-12-27

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₆N₂O₆S₂
Molecular Weight	406.5 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	12
Exact Mass	406.12322890 g/mol
Monoisotopic Mass	406.12322890 g/mol
Topological Polar Surface Area	183 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	517
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1