cetrorelix (Q5065704)

PubChem

PubChem CID

25074887

Cetrorelix (English)

20 November 2016

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

1 reference

parenteral route of administration

Cetrorelix (English)

20 November 2016

0.25 milligram

route of administration

1 reference

reference URL

https://www.whocc.no/atc_ddd_index/?code=H01CC02

active ingredient in

Cetrotide

1 reference

European Medicines Agency product number

EMEA/H/C/000233

reference URL

http://www.ema.europa.eu/ema/index.jsp?curl=pages/medicines/human/medicines/000233/human_med_000695.jsp

World Health Organisation international non-proprietary name

22 March 2017

cetrorelix (English)

1 reference

cetrorelix (English)

physically interacts with

4 October 2016

Gonadotropin releasing hormone receptor

subject has role

antagonist

1 reference

IUPHAR/BPS Guide to PHARMACOLOGY

Guide to Pharmacology Ligand ID

1190

imported from Wikimedia project

17 August 2016

pregnancy category

US pregnancy category X

1 reference

1 reference

Medical Subject Headings

MeSH descriptor ID

C062876

15 March 2018

female fertility agents

1 reference

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

Medical Subject Headings

15 March 2018

Cetrorelix

0 references

Identifiers

InChI

0 references

2 references

Cetrorelix (English)

20 November 2016

ChEBI release 2020-09-01

CAS Registry Number

120287-85-6

1 reference

Global Substance Registration System

UNII

OON1HFZ4BA

cetrorelix (English)

20 November 2016

1 reference

Cetrorelix (English)

20 November 2016

2 references

Cetrorelix (English)

20 November 2016

Reaxys registry number

5860649

1 reference

cetrorelix (English)

4 October 2016

mapping relation type

2 references

CETRORELIX (English)

20 November 2016

International Chemical Identifier

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

1 reference

CETRORELIX (English)

20 November 2016

2 references

inferred from InChIKey

Hazardous Substances Data Bank

1 reference

1 reference

28 October 2019

CETRORELIX (English)

10 May 2021

2 references

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

DSSTOX compound identifier

0 references

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.212.148

27 December 2018

ECHA Substance Infocard ID

(2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-5-(carbamoylamino)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]pentanamido]-4-methylpentanamide (English)

quotation

CAS no.: 120287-85-6 (English)

100.212.148

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.212.148

27 December 2018

(2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2R)-5-(carbamoylamino)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]pentanamido]-4-methylpentanamide (English)

quotation

CAS no.: 120287-85-6 (English)

1 reference