CETRORELIX

Search structure
Trade Names:
Synonyms:
Status: Approved (2000)
Entry Type: Protein
Molecule Category: Parent
ATC: H01CC02
UNII: OON1HFZ4BA

Structure
InChI Key SBNPWPIBESPSIF-MHWMIDJBSA-N
Smile CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C70H92ClN17O14
Molecular Weight 1431.06
AlogP None
Hydrogen Bond Acceptor None
Hydrogen Bond Donor None
Number of Rotational Bond None
Polar Surface Area None
Molecular species None
Aromatic Rings None
Heavy Atoms None

Pharmacology

Primary Target
GnRH1 receptor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) GnRH receptor
- 4 0-1 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Ovarian Hyperstimulation Syndrome 3 D016471 ClinicalTrials
Prostatic Hyperplasia 3 D011470 ClinicalTrials
Infertility 3 D007246 ClinicalTrials
Arthritis, Rheumatoid 2 D001172 ClinicalTrials
Endometriosis 2 D004715 ClinicalTrials

Related Entries

Scaffolds

Salt
Salt

Side Effects from Label

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
13.96
Reproductive system and breast disorders
11.56
Gastrointestinal disorders
9.76
Injury, poisoning and procedural complications
7.36
Endocrine disorders
6.76
Pregnancy, puerperium and perinatal conditions
6.61
Cardiac disorders
5.56
Nervous system disorders
5.56
Vascular disorders
5.56
Skin and subcutaneous tissue disorders
5.41
Investigations
4.8
Respiratory, thoracic and mediastinal disorders
3.6
Immune system disorders
3.3
Hepatobiliary disorders
2.1

Cross References

Resources Reference
CAS NUMBER 120287-85-6
ChEBI 59224
ChEMBL CHEMBL1200490
DrugBank DB00050
DrugCentral 583
EPA CompTox DTXSID7040996
FDA SRS OON1HFZ4BA
Human Metabolome Database HMDB0014261
Guide to Pharmacology 1190
KEGG D07665
PubChem 25074887
SureChEMBL SCHEMBL19712202
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