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Cetrorelix (diacetate)

CAT: 0804-HY-P0009BSize: 1 EachDry Ice: NoHazardous: No
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Description
Cetrorelix diacetate (SB-075 diacetate) is a potent gonadotropin-releasing hormone (GnRH) receptor antagonist with an IC50 of 1.21 nM[1].
CAS Number
130143-01-0
Product Name Alternative
SB-75 (diacetate)
UNSPSC
12352209
Hazard Statement
H302-H315-H319-H335
Target
GnRH Receptor
Type
Peptides
Related Pathways
GPCR/G Protein
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Endocrinology; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/cetrorelix-diacetate.html
Solubility
10 mM in DMSO
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.CC(O)=O
Molecular Formula
C74H100ClN17O18
Molecular Weight
1551.14
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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
Room temperature
Scientific Category
Peptides
Clinical Information
Launched

Chemical Information

Cetrotide

See also: Cetrorelix (annotation moved to).

CAS Number130143-01-0
PubChem CID87949193
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 FormulaC74H100ClN17O18
Molecular Weight1551.1
Topological Polar Surface Area573
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count20
Rotatable Bond Count38
Heavy Atom Count110
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.CC(=O)O
InChI
InChI=1S/C70H92ClN17O14.2C2H4O2/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;2*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);2*1H3,(H,3,4)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;;/m1../s1
InChIKey
DTPVYWHLQLAXFT-SMCUOGPFSA-N
Chemical Structure
2D Structure
2D structure of Cetrotide
CAS: 130143-01-0
CID: 87949193
Formula: C74H100ClN17O18
MW: 1551.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1551.1
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count20
Rotatable Bond Count38
Exact Mass1549.7120771
Monoisotopic Mass1549.7120771
Topological Polar Surface Area573 Ų
Heavy Atom Count110
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 Count3
Compound Is CanonicalizedYes

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