Cetrorelix diacetate , CAS No.130143-01-0

CAS: 130143-01-0 Cat. No.: C1431181 Molecular Weight: 1551.1 EC Number: 685-076-9 PubChem CID: 87949193

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Cetrorelix diacetate (SB-075 diacetate) is a potent gonadotropin-releasing hormone (GnRH) receptor antagonist with an IC 50 of 1.21 nM.

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCNC(=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.CC(=O)O.CC(=O)O
• 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
• InChIKey: DTPVYWHLQLAXFT-SMCUOGPFSA-N
• 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
• Isomeric 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
• Alternate CAS: 130143-01-0
• PubChem CID: 87949193
• MeSH Entry Terms: cetrorelix;cetrorelix acetate;cetrorelix pamoate;Cetrotide;LHRH, N-Ac-1-Nal(2)-2-Phe(pCl)-3-Pal(3)-6-Cit-10-Ala-;LHRH, N-acetyl-1-(3-(2-naphthyl)alanyl)-2-(4-chlorophenylalanyl)-3-(3-(3-pyridyl)alanyl)-6-citrulline-10-alanine-;N-acetyl-1-(3-(2-naphthyl)al
• Molecular Weight: 1551.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic Polymers
    • Class Polypeptides

• Kingdom: Organic compounds
• Superclass: Organic Polymers
• Class: Polypeptides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Polypeptides
• Alternative Parents: Peptides Tyrosine and derivatives Phenylalanine and derivatives Leucine and derivatives N-acyl-alpha amino acids and derivatives Proline and derivatives Serine and derivatives Alpha amino acid amides Alanine and derivatives Naphthalenes Amphetamines and derivatives N-acylpyrrolidines Pyrrolidinecarboxamides Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides N-acyl amines Pyridines and derivatives Acetamides Heteroaromatic compounds Tertiary carboxylic acid amides Ureas Secondary carboxylic acid amides Primary carboxylic acid amides Guanidines Carboxylic acids Carboximidamides Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Organochlorides Organopnictogen compounds Primary alcohols Hydrocarbon derivatives Imines
• Molecular Framework: Not available
• Substituents: Polypeptide - Alpha peptide - Tyrosine or derivatives - Phenylalanine or derivatives - Leucine or derivatives - N-acyl-alpha amino acid or derivatives - Proline or derivatives - Alpha-amino acid amide - Serine or derivatives - Alanine or derivatives - Alpha-amino acid or derivatives - N-substituted-alpha-amino acid - Amphetamine or derivatives - Naphthalene - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - N-acylpyrrolidine - Chlorobenzene - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Phenol - N-acyl-amine - Benzenoid - Fatty amide - Fatty acyl - Monocyclic benzene moiety - Pyridine - Aryl halide - Aryl chloride - Heteroaromatic compound - Acetamide - Tertiary carboxylic acid amide - Pyrrolidine - Primary carboxylic acid amide - Carboxamide group - Guanidine - Secondary carboxylic acid amide - Urea - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Carboximidamide - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Primary alcohol - Alcohol - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic oxide - Imine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y