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Cetrorelix (Acetate)

CAT: 0804-HY-P0009A-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-P0009A-01Size:1 mg
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Description
Cetrorelix Acetate (SB-75 acetate) is a potent gonadotropin-releasing hormone (GnRH) receptor antagonist with an IC50 of 1.21 nM[1].
CAS Number
145672-81-7
Product Name Alternative
SB-75 (acetate)
UNSPSC
12352209
Hazard Statement
H360
Target
GnRH Receptor
Type
Peptides
Related Pathways
GPCR/G Protein
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease; Endocrinology
Assay Protocol
https://www.medchemexpress.com/Cetrorelix-Acetate.html
Purity
99.92
Solubility
DMSO : 50 mg/mL (ultrasonic) |H2O : 2 mg/mL (ultrasonic)
Smiles
CC(O)=O.O=C(N(CCC1)[C@@H]1C(N[C@H](C)C(N)=O)=O)[C@H](CCCNC(N)=N)NC([C@H](CC(C)C)NC([C@@H](CCCNC(N)=O)NC([C@@H](NC([C@H](CO)NC([C@H](NC([C@H](NC([C@H](NC(C)=O)CC2=CC3=CC=CC=C3C=C2)=O)CC4=CC=C(Cl)C=C4)=O)CC5=CN=CC=C5)=O)=O)CC6=CC=C(O)C=C6)=O)=O)=O
Molecular Formula
C72H96ClN17O16
Molecular Weight
1491.09
Precautions
H360
References & Citations
[1]Beckers T et al. Characterization of gonadotropin-releasing hormone analogs based on a sensitive cellular luciferase reporter gene assay. Anal Biochem. 1997 Aug 15;251 (1) :17-23.|[2]Gründker C et al. Role of gonadotropin-releasing hormone (GnRH) in ovarian cancer. Reprod Biol Endocrinol. 2003 Oct 7;1:65.
Shipping Conditions
Blue Ice
Storage Conditions
-80°C, 2 years; -20°C, 1 year (Powder, sealed storage, away from moisture and light)
Scientific Category
Peptides
Clinical Information
Launched

Chemical Information

Cetrorelix Acetate

Cetrorelix acetate is the acetic acid salt of cetrorelix. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast. It has a role as an antineoplastic agent and a GnRH antagonist. It is an oligopeptide and an acetate salt. It contains a cetrorelix.

CAS Number145672-81-7
PubChem CID25078429
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-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]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid
Molecular FormulaC72H96ClN17O16
Molecular Weight1491.1
Topological Polar Surface Area535
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count18
Rotatable Bond Count38
Heavy Atom Count106
Formal Charge0
Complexity2870
SMILES
C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=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@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C.CC(=O)O
InChI
InChI=1S/C70H92ClN17O14.C2H4O2/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44;1-2(3)4/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102);1H3,(H,3,4)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;/m1./s1
InChIKey
KFEFLCOCAHJBEA-ANRVCLKPSA-N
Chemical Structure
2D Structure
2D structure of Cetrorelix Acetate
CAS: 145672-81-7
CID: 25078429
Formula: C72H96ClN17O16
MW: 1491.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1491.1
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count18
Rotatable Bond Count38
Exact Mass1489.6909477
Monoisotopic Mass1489.6909477
Topological Polar Surface Area535 Ų
Heavy Atom Count106
Formal Charge0
Complexity2870
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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