Cetrorelix
(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
Molecular Identity
Cetrorelix
(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
PubChem CID: 25074887
Cetrorelix is a synthetic ten-membered oligopeptide comprising N-acetyl-3-(naphthalen-2-yl)-D-alanyl, 4-chloro-D-phenylalanyl, 3-(pyridin-3-yl)-D-alanyl, L-seryl, L-tyrosyl, N5-carbamoyl-D-ornithyl, L-leucyl, L-arginyl, L-prolyl, and D-alaninamide residues coupled in sequence. 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.
2D Structure
Properties
C70H92ClN17O14
Molecular Formula
1431.00
Molecular Weight
g/mol
1429.6698
Exact Mass
Da
1.9
XLogP
Drug-like (Lipinski: < 5)
498
TPSA
May have limited oral absorption
16
H-Bond Donors
16
H-Bond Acceptors
2840
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Cetrorelix120287-85-6CetrorelixumOON1HFZ4BASB-75DTXSID7040996CHEBI:59224N-Acetyl-3-(2-naphthyl)-D-alanyl-p-chloro-D-phenylalanyl-3-(3-pyridyl)-D-alanyl-L-seryl-L-tyrosyl-N(sup 5)-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamideRefChem:58062DTXCID5020996H01CC02LHRH, 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)alanine)-2-(4-chlorophenylalanine)-3-(3-(3-pyridyl)alanine)-6-citrulline-10-alanine-LHRHCetrotide
Data from PubChem (NCBI)
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