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Chemistry

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Also known as: Dotatoc, Smt-487, Smt 487, 204318-14-9, Chembl408350, U194as08hz

Molecular Formula

C₆₅H₉₂N₁₄O₁₈S₂

Molecular Weight

1421.6 g/mol

InChI Key

RZHKDBRREKOZEW-AAXZNHDCSA-N

FDA UNII

U194AS08HZ

Edotreotide is a chelated octreotide derivative with somatostatin activity. Edotreotide is produced by substituting tyrosine for phenylalanine at the 3 position of octreotide and chelated via dodecanetetraacetic acid (DOTA). Like octreotide, this edotreotide binds to somatostatin receptors (SSTRs), especially type 2, present on the cell membrane of many types of neuroendocrine tumors. When labeled with nuclides, edotreotide conjugates could result in tissue specific cytotoxicity.

1 2D Structure

Edotreotide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2.1.2 InChI

InChI=1S/C65H92N14O18S2/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90)/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+/m1/s1

2.1.3 InChI Key

RZHKDBRREKOZEW-AAXZNHDCSA-N

2.1.4 Canonical SMILES

CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CO)C(C)O)O

2.1.5 Isomeric SMILES

C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@H](CO)[C@@H](C)O)O

2.2 Other Identifiers

2.2.1 UNII

U194AS08HZ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (dota(0)-phe(1)-tyr(3))octreotide

2. Dotatoc

3. Smt 487

4. Smt-487

2.3.2 Depositor-Supplied Synonyms

1. Dotatoc

2. Smt-487

3. Smt 487

4. 204318-14-9

5. Chembl408350

6. U194as08hz

7. 173606-11-6

8. Edotreotide [usan]

9. Edotreotide [usan:inn]

10. Unii-u194as08hz

11. Dota-toc Acetate

12. Dota-toc

13. N-acetyl-lys-octreotide

14. Edotreotide [mi]

15. Edotreotide [inn]

16. Schembl1649285

17. Smt487

18. Schembl19712197

19. Dtxsid701021591

20. Ex-a4065

21. Bdbm50165171

22. Hy-106033

23. Cs-0024683

24. Q908790

25. L-cysteinamide, N-((4,7,10-tris(carboxymetnyl)-1,4,7,10-tetraazacyclodec-1-yl)acetyl)-d-phenylalanyl-l-cysteinyl-l-tyrosyl-d-tryptophyl-l-lysyl-l-threonyl-n-((1r,2r)-2-hydroxy-1-(hydroxymethyl)propyl)-, Cyclic(2->7)-disulfide

26. L-cysteinamide, N-((4,7,10-tris(carboxymetnyl)-1,4,7,10-tetraazacyclodec-1-yl)acetyl)-d-phenylalanyl-l-cysteinyl-l-tyrosyl-d-tryptophyl-l-lysyl-l-threonyl-n-((1r,2r)-2-hydroxy-1-(hydroxymethyl)propyl)-, Cyclic(2-7)-disulfide

27. N-((4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacycoldodec-1-yl)acetyl-d-phenylalanyl-l-cysteinyl-l-tyrosyl-d-tryprophyl-l-lysyl-l-threonyl-n-((1r,2r)-2-hydroxy-1-(hydroxymethyl)propyl)-l Cysteinamide Cyclic (2-7)-disulfide

28. N-((4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacycoldodec-1-yl)acetyl-d-phenylalanyl-l-cysteinyl-l-tyrosyl-d-tryprophyl-l-lysyl-l-threonyl-n-((1r,2r)-2-hydroxy-1-(hydroxymethyl)propyl)-l-cysteinamide Cyclic (2->7)-disulfide

29. N-((4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacycoldodec-1-yl)acetyl-d-phenylalanyl-l-cysteinyl-l-tyrosyl-d-tryprophyl-l-lysyl-l-threonyl-n-((1r,2r)-2-hydroxy-1-(hydroxymethyl)propyl)-l-cysteinamide Cyclic (2-7)-disulfide

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₆₅H₉₂N₁₄O₁₈S₂
Molecular Weight	1421.6 g/mol
XLogP3	-7.2
Hydrogen Bond Donor Count	17
Hydrogen Bond Acceptor Count	25
Rotatable Bond Count	26
Exact Mass	1420.61554449 g/mol
Monoisotopic Mass	1420.61554449 g/mol
Topological Polar Surface Area	531 Å²
Heavy Atom Count	99
Formal Charge	0
Complexity	2620
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

This medicinal product is for diagnostic use only.

After radiolabelling with gallium (68Ga) chloride solution, the solution of gallium (68Ga) edotreotide obtained is indicated for Positron Emission Tomography (PET) imaging of somatostatin receptor overexpression in adult patients with confirmed or suspected well-differentiated gastro-enteropancreatic neuroendocrine tumours (GEP-NET) for localizing primary tumours and their metastases.

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Radiopharmaceuticals

Compounds that are used in medicine as sources of radiation for radiotherapy and for diagnostic purposes. They have numerous uses in research and industry. (Martindale, The Extra Pharmacopoeia, 30th ed, p1161) (See all compounds classified as Radiopharmaceuticals.)

5.2 ATC Code

V09IX

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