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Ceruletide

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Synopsis

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Chemistry

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Also known as: Caerulein, 17650-98-5, Cerulein, Ceruletida, Ceruletidum, 5-oxo-l-prolyl-l-glutaminyl-l-alpha-aspartyl-o-sulfo-l-tyrosyl-l-threonylglycyl-l-tryptophyl-l-methionyl-l-alpha-aspartyl-l-phenylalaninamide

Molecular Formula

C₅₈H₇₃N₁₃O₂₁S₂

Molecular Weight

1352.4 g/mol

InChI Key

YRALAIOMGQZKOW-HYAOXDFASA-N

FDA UNII

888Y08971B

A specific decapeptide obtained from the skin of Hila caerulea, an Australian amphibian. Caerulein is similar in action and composition to CHOLECYSTOKININ. It stimulates gastric, biliary, and pancreatic secretion; and certain smooth muscle. It is used in paralytic ileus and as diagnostic aid in pancreatic malfunction.

1 2D Structure

Ceruletide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1

2.1.3 InChI Key

YRALAIOMGQZKOW-HYAOXDFASA-N

2.1.4 Canonical SMILES

CC(C(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5)O

2.1.5 Isomeric SMILES

C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCC(=O)N5)O

2.2 Other Identifiers

2.2.1 UNII

888Y08971B

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Caerulein

2. Cerulein

3. Ceruletid

4. Fi 6934

5. Fi-6934

6. Fi6934

7. Takus

2.3.2 Depositor-Supplied Synonyms

1. Caerulein

2. 17650-98-5

3. Cerulein

4. Ceruletida

5. Ceruletidum

6. 5-oxo-l-prolyl-l-glutaminyl-l-alpha-aspartyl-o-sulfo-l-tyrosyl-l-threonylglycyl-l-tryptophyl-l-methionyl-l-alpha-aspartyl-l-phenylalaninamide

7. Fi-6934

8. 5-oxo-l-prolyl-l-glutaminyl-l-aspartyl-l-tyrosyl-l-threonylglycyl-l-tryptophyl-l-methionyl-l-aspartylphenyl-l-alaninamide 4-(hydrogen Sulfate) (ester)

9. Chebi:59219

10. 888y08971b

11. Ceruletidum [inn-latin]

12. Ceruletida [inn-spanish]

13. Ceruletide [usan:inn:ban]

14. 5-oxo-l-prolyl-l-glutaminyl-l-a-aspartyl-o-sulfo-l-tyrosyl-l-threonylglycyl-l-tryptophyl-l-methionyl-l-a-aspartyl-l-phenylalaninamide

15. Ccris 3063

16. Ceruletide (usan/inn)

17. Unii-888y08971b

18. Caerulein, Sulfated

19. Fi-6934caerulein

20. Ceruletide [mi]

21. Ceruletide [inn]

22. Ceruletide [usan]

23. Ceruletide [mart.]

24. Ceruletide [who-dd]

25. Schembl29520

26. Gtpl7589

27. Chembl1201355

28. Dtxsid8040434

29. Hy-a0190

30. Pyr-qd-tyr(so3h)-tgwmdf-nh2

31. Mfcd00076478

32. Cs-5876

33. Db00403

34. As-56061

35. C73362

36. D03442

37. Q5065299

38. Pglu-gln-asp-tyr(so3h)-thr-gly-trp-met-asp-phe-nh2

39. (3s)-3-{[(1s)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-[(2s)-2-[(2s)-2-{2-[(2s,3r)-2-[(2s)-2-[(2s)-2-[(2s)-4-carbamoyl-2-{[(2s)-5-oxopyrrolidin-2-yl]formamido}butanamido]-3-carboxypropanamido]-3-[4-(sulfooxy)phenyl]propanamido]-3-hydroxybutanamido]acetamido}-3-(1h-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]propanoic Acid

40. 5-oxo-l-prolyl-l-glutaminyl-l-a-aspartyl-o-sulfo-l-tyrosyl-l-threonylglycyl-l-tryptophyl-l-methionyl-l-.alpha.-aspartyl-l-phenylalaninamide

2.4 Create Date

2007-07-03

3 Chemical and Physical Properties

Molecular Formula	C₅₈H₇₃N₁₃O₂₁S₂
Molecular Weight	1352.4 g/mol
XLogP3	-3
Hydrogen Bond Donor Count	17
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	38
Exact Mass	1351.44853874 g/mol
Monoisotopic Mass	1351.44853874 g/mol
Topological Polar Surface Area	585 Å²
Heavy Atom Count	94
Formal Charge	0
Complexity	2840
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Indication

Caerulein is used in the treatment of paralytic ileus and as diagnostic aid in pancreatic malfunction.

5 Pharmacology and Biochemistry

5.1 Pharmacology

Caerulein is a specific decapeptide similar in action and composition to the natural gastrointestinal peptide hormone cholecystokinin that stimulates gastric, biliary, and pancreatic secretion. It also exerts stimulatory actions on certain smooth muscles.

5.2 ATC Code

V - Various

V04 - Diagnostic agents

V04C - Other diagnostic agents

V04CC - Tests for bile duct patency

V04CC04 - Ceruletide

5.3 Absorption, Distribution and Excretion

Absorption

Absorbed following intravenous administration.

5.4 Mechanism of Action

Caerulein acts according to its similarity to the natural gastrointestinal peptide hormone cholecystokinin. Cholecystokinin is a peptide hormone of the gastrointestinal system responsible for stimulating the digestion of fat and protein. Cholecystokinin is secreted by the duodenum, the first segment of the small intestine. There it binds to CCK receptors, activating them and causing downstream effects. Specifically, it results in the release of digestive enzymes and bile from the pancreas and gall bladder, respectively. It also acts as a hunger suppresant. Cholecystokinin is secreted by the duodenum when fat- or protein-rich chyme leaves the stomach and enters the duodenum. The hormone acts on the pancreas to stimulate the secretion of the enzymes lipase, amylase, trypsin, and chymotrypsin. Together these pancreatic enzymes catalyze the digestion of fat and protein. Cholecystokinin also stimulates both the contraction of the gall bladder, and the relaxtion of the Sphincter of Oddi (Glisson's Sphinctor), which delivers, (not secretes) bile into the small intestine. Bile salts serve to emulsify fats, thereby increasing the effectiveness with which enzymes can digest them.

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