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Also known as: 2379336-76-0, Rg6006, Abx mcp, Ro7223280, 4-((11s,14s,17s)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1h-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo(19.4.0.03,8)pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl)benzoic acid, 4-[(11s,14s,17s)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1h-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic acid

Molecular Formula

C₄₃H₅₀N₈O₅S

Molecular Weight

791.0 g/mol

InChI Key

NJFUXFYUHIHHOJ-FSEITFBQSA-N

FDA UNII

5Y6W5N1U0S

ZOSURABALPIN is a small molecule drug with a maximum clinical trial phase of II and has 1 investigational indication.

1 2D Structure

Zosurabalpin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic acid

2.1.2 InChI

InChI=1S/C43H50N8O5S/c1-51-37(23-30-25-47-34-12-3-2-10-32(30)34)40(53)49-26-33-31(27-16-18-28(19-17-27)43(55)56)11-6-15-38(33)57-41-29(9-8-22-46-41)24-48-35(14-7-21-45)39(52)50-36(42(51)54)13-4-5-20-44/h2-3,6,8-12,15-19,22,25,35-37,47-48H,4-5,7,13-14,20-21,23-24,26,44-45H2,1H3,(H,49,53)(H,50,52)(H,55,56)/t35-,36-,37-/m0/s1

2.1.3 InChI Key

NJFUXFYUHIHHOJ-FSEITFBQSA-N

2.2 Other Identifiers

2.2.1 UNII

5Y6W5N1U0S

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2379336-76-0

2. Rg6006

3. Abx Mcp

4. Ro7223280

5. 4-((11s,14s,17s)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1h-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo(19.4.0.03,8)pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl)benzoic Acid

6. 4-[(11s,14s,17s)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1h-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic Acid

7. L-tryptophanamide, N2-((2-mercapto-3-pyridinyl)methyl)-l-ornithyl-l-lysyl-n-((4'-carboxy-3-mercapto(1,1'-biphenyl)-2-yl)methyl)-n2-methyl-, Cyclic (1->3)-thioether

8. 5y6w5n1u0s

9. Zosurabalpina

10. Zosurabalpine

11. Zosurabalpin [inn]

12. Zosurabalpin (usan/inn)

13. Zosurabalpin [usan]

14. Unii-5y6w5n1u0s

15. Chembl5314563

16. Ex-a7717b

17. Gtpl12950

18. Bdbm612246

19. At46791

20. Rg-6006

21. Da-59316

22. Hy-147429

23. Us20240050516, Example 1.00

24. Cs-0564229

25. Ro-7223280

26. D12652

27. 4-{(7s,10s,13s)-10-(4-aminobutyl)-7-(3-aminopropyl)-13-[(1h-indol-3-yl)methyl]-12-methyl-8,11,14-trioxo-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecin-17-yl}benzoic Acid

28. L-tryptophanamide, N2-[(2-mercapto-3-pyridinyl)methyl]-l-ornithyl-l-lysyl-n-[(4'-carboxy-3-mercapto[1,1'-biphenyl]-2-yl)methyl]-n2-methyl-, Cyclic (1-->3)-thioether

29. N2.2.2.1,3-anhydro{n2-[(2-{[2-(aminomethyl)-4'-carboxy[1,1'-biphenyl]-3-yl]sulfanyl}pyridin-3-yl)methyl]-l-ornithyl-l-lysyl-n-methyl-l-tryptophan}

2.4 Create Date

2020-08-12

3 Chemical and Physical Properties

Molecular Formula	C₄₃H₅₀N₈O₅S
Molecular Weight	791.0 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	234
Heavy Atom Count	57
Formal Charge	0
Complexity	1320
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