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cetrorelix - Substance Summary (SID 214310)

LHRH antagonist


Drug and Chemical Information: (Total:1)         

Pharmacological Action

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.


  Pharmacological Classification

Safety and Toxicology

ClinicalTrials.gov - Registry of federal and private clinical trials


Literature

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Data Source:   
Depositor: ChemIDplus
External ID: 120287856

Depositor-Supplied Synonyms: (Total: 7)
Sort:
Cetrorelix
Cetrotide
Cetrorelix [INN]
Cetrorelixum [INN-Latin]
SB 75
N-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-alaninamide
120287-85-6


Properties Computed from Structure:
Molecular Weight1431.03798 [g/mol]
Molecular FormulaC70H92ClN17O14
XLogP3-AA1.9
H-Bond Donor16
H-Bond Acceptor18
Rotatable Bond Count38
Tautomer Count996
Exact Mass1429.669818
MonoIsotopic Mass1429.669818
Topological Polar Surface Area498
Heavy Atom Count102
Formal Charge0
Complexity2840
Isotope Atom Count0
Defined Atom StereoCenter Count9
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-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
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
Isomeric SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCCC1C(=O)N[C@H](C)C(=O)N)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
InChI: InChI=1S/C70H92ClN17O14/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/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)/t40-,50-,51+,52+,53-,54-,55+,
56-,57-,58?/m1/s1
InChIKey: SBNPWPIBESPSIF-IYDAEGEOSA-N


Substance Information:
SID 214310   
Deposit Date: 2005-08-08
Modify Date: 2006-04-28

CID 25077594   
Create Date: 2008-12-11

Related Substances:
Same: 3 Links
Same, Connectivity: 18 Links
Same, Isotopes: 15 Links

Similar Substances: 479 Links

     
Compound Displayed

2D

3D
Compound ID25077594
Molecular Weight1431.03798 [g/mol]
Molecular FormulaC70H92ClN17O14
XLogP3-AA1.9
H-Bond Donor16
H-Bond Acceptor18


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