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3 FDF Dossiers, 2 FDA Orange Book, 1 Europe

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2 FDA Orange Book
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Chemistry

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Also known as: 159201-00-0, Indium in 111 pentetreotide [usan], 2-[2-[[2-[[1-[[10-(4-aminobutyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-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]-(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium(3+), Octreoscan (tn), Indium in 111 pentetreotide (usp), Indate(1-), (n-(2-((2-(bis(carboxymethyl)amino)ethyl)(carboxymethyl)amino)ethyl)-n-(carboxymethyl)glycyl-d-phenylalanyl-l-cysteinyl-l-phenylalanyl-d-tryptophyl-l-lysyl-l-threonyl-n-(2-hydroxy-1-(hydroxymethyl)propyl)-l-cysteinamide cyclic (3-8)-disulfidato(4-))-, hydrogen, (r-(r*,r*))-

Molecular Formula

C₆₃H₈₄InN₁₃O₁₉S₂

Molecular Weight

1506.4 g/mol

InChI Key

ONJXCGCIKIYAPL-UHFFFAOYSA-K

1 2D Structure

Octreoscan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-[[2-[[1-[[10-(4-aminobutyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-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]-(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium(3+)

2.1.2 InChI

InChI=1S/C63H87N13O19S2.In/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50;/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88);/q;+3/p-3

2.1.3 InChI Key

ONJXCGCIKIYAPL-UHFFFAOYSA-K

2.1.4 Canonical SMILES

[H+].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=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NC(CO)C(C)O)O.[In+3]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 111 In -pentetreotide

2. 111-indium-pentetreotide

3. In-111 Pentetreotide

4. Indium Ln-111 Pentetreotide

5. Indium-pentetreotide

6. Octreoscan

7. Octreoscan 111

8. Pentetreotide

2.2.2 Depositor-Supplied Synonyms

1. 159201-00-0

2. Indium In 111 Pentetreotide [usan]

3. 2-[2-[[2-[[1-[[10-(4-aminobutyl)-16-benzyl-4-(1,3-dihydroxybutan-2-ylcarbamoyl)-7-(1-hydroxyethyl)-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]-(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium(3+)

4. Octreoscan (tn)

5. Indium In 111 Pentetreotide (usp)

6. Indate(1-), (n-(2-((2-(bis(carboxymethyl)amino)ethyl)(carboxymethyl)amino)ethyl)-n-(carboxymethyl)glycyl-d-phenylalanyl-l-cysteinyl-l-phenylalanyl-d-tryptophyl-l-lysyl-l-threonyl-n-(2-hydroxy-1-(hydroxymethyl)propyl)-l-cysteinamide Cyclic (3-8)-disulfidato(4-))-, Hydrogen, (r-(r*,r*))-

7. 139096-04-1

8. D02108

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₆₃H₈₄InN₁₃O₁₉S₂
Molecular Weight	1506.4 g/mol
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	25
Rotatable Bond Count	30
Exact Mass	1505.4486636 g/mol
Monoisotopic Mass	1505.4486636 g/mol
Topological Polar Surface Area	556 Å²
Heavy Atom Count	98
Formal Charge	0
Complexity	2570
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

4 Drug and Medication Information

4.1 Drug Information

1 of 2
Drug Name	Octreoscan
PubMed Health	Indium In 111 Pentetreotide (Injection)
Drug Classes	Diagnostic Agent, Radiopharmaceutical Imaging
Active Ingredient	Indium in-111 pentetreotide kit
Dosage Form	Injectable
Route	Injection
Strength	3mci/ml
Market Status	Prescription
Company	Mallinckrodt

2 of 2
Drug Name	Octreoscan
PubMed Health	Indium In 111 Pentetreotide (Injection)
Drug Classes	Diagnostic Agent, Radiopharmaceutical Imaging
Active Ingredient	Indium in-111 pentetreotide kit
Dosage Form	Injectable
Route	Injection
Strength	3mci/ml
Market Status	Prescription
Company	Mallinckrodt