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FINISHED DOSAGE FORMULATIONS

8 FDF Dossiers, 8 Europe

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Synopsis

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Chemistry

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Also known as: Schembl719978, Gtpl3877, Ncgc00482546-01, Rs 26306, D 24598, D-24598

Molecular Formula

C₈₀H₁₁₃ClN₁₈O₁₃

Molecular Weight

1570.3 g/mol

InChI Key

GJNXBNATEDXMAK-RXXWGPEVSA-N

1 2D Structure

Orgalutran

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[bis(ethylamino)methylideneamino]hexanoyl]amino]-4-methylpentanoyl]amino]-6-[bis(ethylamino)methylideneamino]hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

2.1.2 InChI

InChI=1S/C80H113ClN18O13/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89)/t50-,60-,61+,62+,63?,64-,65+,66+,67-,68?/m1/s1

2.1.3 InChI Key

GJNXBNATEDXMAK-RXXWGPEVSA-N

2.1.4 Canonical SMILES

CCNC(=NCCCCC(C(=O)NC(CC(C)C)C(=O)NC(CCCCN=C(NCC)NCC)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C)NCC

2.1.5 Isomeric SMILES

CCNC(=NCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN=C(NCC)NCC)C(=O)N1CCCC1C(=O)N[C@H](C)C(=O)N)NC(=O)[C@@H](CC2=CC=C(C=C2)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CC3=CN=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C)NCC

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Antagon

2. Ganirelix

3. Ganirelix Acetate

4. Ganirelix Diacetate

5. Gnrh, N-ac-2-nal(1)-4-cl-phe(2)-3-pal(3)-et2-harg(6,8)-alanh2(10)-

6. Lhrh, N-acetyl-2-naphthylalanyl(1)-(4-chlorophenylalanyl)(2)-3-pyrdinylalanyl(3)-diethylhomoarginyl(6,8)-alaninamide(10)-

7. Lhrh,n-ac-2-nal(1)-4-cl-phe(2)-3-pal(3)-et2-harg(6,8)-alanh2(10)-

8. N-ac-(2-naphthyl)ala-2-(4-cl-phe)-3-(3-pyridinyl-ala)-6,8-et2-harg-10-alanh2-lhrh

9. N-acetyl-3-(2-naphthyl)-d-alanyl-p-chloro-d-phenylalanyl-3-(3-pyridyl)-d-alanyl-l-seryl-l-tyrosyl-n(sup 6)-(n,n'-diethylamidino)-d-lysyl-l-leucyl-n(sup 6)-(n,n'-diethylamidino)-l-lysyl-l-prolyl-d-alaninamide Diacetate (salt)

10. Orgalutran

11. Rs 26306

12. Rs-26306

13. Rs-26306-298

2.2.2 Depositor-Supplied Synonyms

1. Schembl719978

2. Gtpl3877

3. Ncgc00482546-01

4. Rs 26306

5. D 24598

6. D-24598

7. Q27077771

2.3 Create Date

2007-07-03

3 Chemical and Physical Properties

Molecular Formula	C₈₀H₁₁₃ClN₁₈O₁₃
Molecular Weight	1570.3 g/mol
XLogP3	5.4
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	48
Exact Mass	1568.8423034 g/mol
Monoisotopic Mass	1568.8423034 g/mol
Topological Polar Surface Area	452 Å²
Heavy Atom Count	112
Formal Charge	0
Complexity	3030
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Information

1 of 2
Drug Name	Ganirelix acetate
Drug Label	Ganirelix Acetate Injection is a synthetic decapeptide with high antagonistic activity against naturally occurring gonadotropin-releasing hormone (GnRH). Ganirelix Acetate is derived from native GnRH with substitutions of amino acids at positions 1,...
Active Ingredient	Ganirelix acetate
Dosage Form	Injectable
Route	Injection
Strength	eq 250mcg base/0.5ml
Market Status	Prescription
Company	Organon Usa

2 of 2
Drug Name	Ganirelix acetate
Drug Label	Ganirelix Acetate Injection is a synthetic decapeptide with high antagonistic activity against naturally occurring gonadotropin-releasing hormone (GnRH). Ganirelix Acetate is derived from native GnRH with substitutions of amino acids at positions 1,...
Active Ingredient	Ganirelix acetate
Dosage Form	Injectable
Route	Injection
Strength	eq 250mcg base/0.5ml
Market Status	Prescription
Company	Organon Usa

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Hormone Antagonists

Chemical substances which inhibit the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites. (See all compounds classified as Hormone Antagonists.)

FDF Dossiers