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Lutetium-177-edotreotide

Lutetium-177-edotreotide

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Also known as: Dotatoc lu-177, (177ludota)-toc, Lutetium lu 177-edotreotide, Lutetium lu-177-edotreotide, Rgo812q0c8, Lutetium lu-177 dota-tyr3-octreotide

Molecular Formula

C₆₅H₈₉LuN₁₄O₁₈S₂

Molecular Weight

1595.6 g/mol

InChI Key

XOPYQJXRGHFPOH-NZMVMCJSSA-K

FDA UNII

RGO812Q0C8

Lutetium Lu 177-Edotreotide is a radioconjugate consisting of the somatostatin analogue edotreotide labeled with lutetium Lu 177 with potential antineoplastic activities. Lutetium Lu 177-edotreotide binds to somatostatin receptors (SSTRs), with high affinity to type 2 SSTR, present on the cell membranes of many types of neuroendocrine tumor cells. Upon binding and internalization, this radioconjugate specifically delivers a cytotoxic dose of beta radiation to SSTR-positive cells. Edotreotide is produced by substituting tyrosine for phenylalanine at the 3 position of the somatostatin analogue octreotide (Tyr3-octreotide or TOC) and chelated by the bifunctional, macrocyclic chelating agent dodecanetetraacetic acid (DOTA).

1 2D Structure

Lutetium-177-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(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;lutetium-177(3+)

2.1.2 InChI

InChI=1S/C65H92N14O18S2.Lu/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);/q;+3/p-3/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+;/m1./s1/i;1+2

2.1.3 InChI Key

XOPYQJXRGHFPOH-NZMVMCJSSA-K

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.[Lu+3]

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.[177Lu+3]

2.2 Other Identifiers

2.2.1 UNII

RGO812Q0C8

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (177)lu-dotatoc

2. (177ludota)-toc

2.3.2 Depositor-Supplied Synonyms

1. Dotatoc Lu-177

2. (177ludota)-toc

3. Lutetium Lu 177-edotreotide

4. Lutetium Lu-177-edotreotide

5. Rgo812q0c8

6. Lutetium Lu-177 Dota-tyr3-octreotide

7. 321835-55-6

8. Lutetium Lu177 Edotreotide

9. Unii-rgo812q0c8

10. Lutetium Lu177 Edotreotide [usan]

11. Who 12604

12. Lutetium (177lu) Edotreotide [who-dd]

2.4 Create Date

2013-06-10

3 Chemical and Physical Properties

Molecular Formula	C₆₅H₈₉LuN₁₄O₁₈S₂
Molecular Weight	1595.6 g/mol
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	25
Rotatable Bond Count	23
Exact Mass	1594.53583 g/mol
Monoisotopic Mass	1594.53583 g/mol
Topological Polar Surface Area	540 Å²
Heavy Atom Count	100
Formal Charge	0
Complexity	2600
Isotope Atom Count	1
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 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.)