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Sintomodulina

Sintomodulina

Chemistry

Chemistry

Also known as: 69558-55-0, Tp-5, Timunox, Arg-lys-asp-val-tyr, Sintomodulina, Thymopoietin pentapeptide

Molecular Formula

C₃₀H₄₉N₉O₉

Molecular Weight

679.8 g/mol

InChI Key

PSWFFKRAVBDQEG-YGQNSOCVSA-N

Synthetic pentapeptide corresponding to the amino acids 32-36 of thymopoietin and exhibiting the full biological activity of the natural hormone. It is an immunomodulator which has been studied for possible use in the treatment of rheumatoid arthritis, AIDS, and other primary immunodeficiencies.

1 2D Structure

Sintomodulina

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/t19-,20-,21-,22-,24-/m0/s1

2.1.3 InChI Key

PSWFFKRAVBDQEG-YGQNSOCVSA-N

2.1.4 Canonical SMILES

CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N

2.1.5 Isomeric SMILES

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Pentapeptide, Thymopoietin

2. Thymopoietin Pentapeptide

3. Timunox

4. Tp-5

2.2.2 Depositor-Supplied Synonyms

1. 69558-55-0

2. Tp-5

3. Timunox

4. Arg-lys-asp-val-tyr

5. Sintomodulina

6. Thymopoietin Pentapeptide

7. Orf-15244

8. Thymopoietin 32-36

9. (6s,9s,12s,15s,18s)-1,6-diamino-9-(4-aminobutyl)-12-(carboxymethyl)-18-(4-hydroxybenzyl)-1-imino-15-isopropyl-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazanonadecan-19-oic Acid

10. Nsc-760116

11. Immunox

12. Hg-thymopentin

13. Orf 15244

14. Pentapeptide-1

15. Thymopentin,(s)

16. Oristar Thymopentin

17. Sh-pentapeptide-1

18. Ncgc00166412-01

19. Tp-5 Acetate

20. Rkdvy

21. Thymopentin (usan/inn)

22. Dsstox_cid_26609

23. Dsstox_rid_81764

24. Dsstox_gsid_46609

25. Schembl44001

26. Thymopentin Acetate (tp-5)

27. Mls000069768

28. Arg-lys-asp-val-tyr; Rkdvy

29. Chembl156025

30. L-tyrosine, L-arginyl-l-lysyl-l-a-aspartyl-l-valyl-

31. Dtxsid9046609

32. Thymopoetin 32-36-pentapeptide

33. Thymopentin, >=97% (hplc)

34. Chebi:135870

35. Hms2231e14

36. Hms3264a15

37. Pharmakon1600-01506200

38. (3s)-3-[[(2s)-6-amino-2-[[(2s)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-[[(2s)-1-[[(1s)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic Acid

39. Hy-n7122

40. Zinc3938642

41. Tox21_112420

42. Mfcd00214200

43. Nsc760116

44. Akos015994638

45. Ccg-270365

46. Hs-2029

47. Smp1_000105

48. Smr000058921

49. Cas-69558-55-0

50. Cs-0020412

51. S3668

52. Imino-15-isopropyl-7,10,13,16-tetraoxo-

53. 12-(carboxymethyl)-18-(4-hydroxybenzyl)-1-

54. D06117

55. 2,8,11,14,17-pentaazanonadecan-19-oic Acid

56. 966t813

57. Q7799637

58. Brd-k52097716-001-01-1

59. (6s,9s,12s,15s,18s)-1,6-diamino-9-(4-aminobutyl)-

60. (6s,9s,12s,15s,18s)-1,6-diamino-9-(4-aminobutyl)-12-(carboxymethyl)-18-(4-hydroxybenzyl)-1-imino-15-isopropyl-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazanonadecan-19-oicacid

2.3 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₄₉N₉O₉
Molecular Weight	679.8 g/mol
XLogP3	-6.4
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	22
Exact Mass	679.36532417 g/mol
Monoisotopic Mass	679.36532417 g/mol
Topological Polar Surface Area	328 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	1110
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

Adjuvants, Immunologic

Substances that augment, stimulate, activate, potentiate, or modulate the immune response at either the cellular or humoral level. The classical agents (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contain bacterial antigens. Some are endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Their mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy of many biological response modifiers is related to their antigen-specific immunoadjuvanticity. (See all compounds classified as Adjuvants, Immunologic.)

4.2 ATC Code

L - Antineoplastic and immunomodulating agents

L03 - Immunostimulants

L03A - Immunostimulants

L03AX - Other immunostimulants

L03AX09 - Thymopentin